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Compound 108
  CheckMol                        TMF02:r0:m0
MF=C37H48N4O5 MW=628.81
 46 49  0  4  1               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118   -1.4903   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3247   -2.2236   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774   -2.2355   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6376   -1.4548   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3365   -3.7139   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656   -3.7258   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9505   -2.1881   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494    0.0591   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473   -4.4591   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2634   -1.4193   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9623   -3.6784   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3602    0.8161   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9623    0.8279   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2752   -4.4118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2870   -5.9021   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5881   -3.6548   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9978   -6.6354   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -7.9010   -4.3881   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0096   -8.1257   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.7086   -5.8784   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -7.9128   -5.8784   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2139   -3.6311   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7204   -8.8709   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.4193   -6.6117   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -9.2257   -2.1172   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5268   -4.3645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312   -8.1139   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -7.9365   -1.3602   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5386   -5.8548   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.6472   -2.0935   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9483    0.1538   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8515   -6.5881   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -9.2493   -6.5881   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.6591    0.9226   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8633   -8.0784   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -9.2612   -8.0784   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.6709    2.4365   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -10.5741   -8.8117   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.3817    3.2053   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -7.9838    3.1935   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.3935    4.7193   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.0924    2.4720   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9956    4.7075   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -9.2967    2.4602   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7064    5.4763   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  1  0  0
  2  4  1  0  1  0  0
  5  3  1  6  0  0  0
  3  6  1  0  1  0  0
  4  7  1  0  1  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  1  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 15 12  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20 02  0  1  0  0
 18 21 01  0  1  0  0
 19 22  1  6  0  0  0
 19 23  1  0  0  0  0
 20 24 01  0  1  0  0
 21 25 02  0  1  0  0
 23 26  1  6  0  0  0
 23 27  1  0  0  0  0
 24 28 02  0  1  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 33 02  0  1  0  0
 30 34 01  0  1  0  0
 32 35  1  0  0  0  0
 33 36 01  0  1  0  0
 34 37 02  0  1  0  0
 35 38  1  0  0  0  0
 36 39 02  0  1  0  0
 38 40 02  0  1  0  0
 38 41 01  0  1  0  0
 40 42 01  0  1  0  0
 40 43  1  0  0  0  0
 41 44 02  0  1  0  0
 41 45  1  0  0  0  0
 42 46 02  0  1  0  0
  7 10  1  0  1  0  0
 25 28 01  0  1  0  0
 37 39 01  0  1  0  0
 44 46 01  0  1  0  0
M  END

Lopinavir

₹ 0.00 0.00

Chemical Name - Lopinavir
Mol Weight - 628.811
Smiles - CC(C)[C@@H](C(N[C@H](C[C@@H]([C@H](Cc1ccccc1)NC(COc1c(C)cccc1C)=O)O)Cc1ccccc1)=O)N(CCCN1)C1=O

Property Name	Property Value
Mol Name	Lopinavir
Molweight	628.811
Monoisotopic Mass	628.362471
Clogp	4.847
Clogs	-6.131
H Acceptors	9
H Donors	4
Total Surface Area	501.42
Relative Psa	0.19973
Polar Surface Area	120
Druglikeness	6.5929
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Shape Index	0.41304
Molecular Flexibility	0.50416
Molecular Complexity	0.84284
Fragments	1
Non H Atoms	46
Non Ch Atoms	9
Electronegative Atoms	9
Stereo Centers	4
Rotatable Bonds	15
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	18
Sp3 Atoms	18
Symmetric Atoms	8
Amides	4
Smiles	CC(C)[C@@H](C(N[C@H](C[C@@H]([C@H](Cc1ccccc1)NC(COc1c(C)cccc1C)=O)O)Cc1ccccc1)=O)N(CCCN1)C1=O
InChIKey
InChI	C37H48N4O5

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Lopinavir