Compound 152
  CheckMol                        TMF02:r0:m0
MF=C29H53NO5 MW=495.74
 35 35  0  1  1               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101    0.7671   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7113    2.2306   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7735    0.3895   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748    1.8530   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5407   -0.8970   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4849    2.6201   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0514   -0.8852   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4967    4.1308   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8067   -2.1716   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8067    4.8861   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2102    4.8861   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3174   -2.1598   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1168    4.1544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9238    4.1544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0846   -3.4463   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1286    2.6673   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4268    4.9097   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6373    4.9097   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5953   -3.4345   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7369    4.1780   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4386    6.4204   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6491    4.1780   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0469    4.9334   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1522    7.1758   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356    4.9334   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3570    4.2016   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8657    6.4322   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1640    8.6865   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220    4.2016   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5085    4.9570   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7949    4.2252   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0814    4.9806   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3678    4.2488   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6543    5.0042   -0.0000 C   0  0  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
  3  5  1  0  1  0  0
  4  6  1  1  0  0  0
  5  7  1  6  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  1  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  1  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
  4  5  1  0  1  0  0
M  END

2D Structure

Orlistat

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Chemical Name - Orlistat
Mol Weight - 495.742
Smiles - CCCCCCCCCCC[C@@H](C[C@@H]([C@@H]1CCCCCC)OC1=O)OC([C@H](CC(C)C)NC=O)=O

Property Name	Property Value
Mol Name	Orlistat
Molweight	495.742
Monoisotopic Mass	495.392374
Clogp	7.6187
Clogs	-6.856
H Acceptors	6
H Donors	1
Total Surface Area	431.96
Relative Psa	0.16339
Polar Surface Area	81.7
Druglikeness	-15.657
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.6
Molecular Flexibility	0.57087
Molecular Complexity	0.76182
Fragments	1
Non H Atoms	35
Non Ch Atoms	6
Electronegative Atoms	6
Stereo Centers	4
Rotatable Bonds	23
Rings Closures	1
Small Rings	1
Sp3 Atoms	28
Symmetric Atoms	1
Amides	1
Smiles	CCCCCCCCCCC[C@@H](C[C@@H]([C@@H]1CCCCCC)OC1=O)OC([C@H](CC(C)C)NC=O)=O
InChIKey	InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25+,26-,27+/m0/s1
InChI	AHLBNYSZXLDEJQ-YYGZZXRFSA-N

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1 — Orlistat | 2 — Orlistat