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C30H24N2O9 | Cheminformatics
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2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetyl]amino]-3-(1H-indol-2-yl)propanoic acid

Molecular Formula : C30H24N2O9 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetyl]amino]-3-(1H-indol-2-yl)propanoic acid is not a drug-like molecule.

MolName : 2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetyl]amino]-3-(1H-indol-2-yl)propanoic acid

MolecularFormula : C30H24N2O9

Smiles : OC(C(Cc1cc(cccc2)c2[nH]1)NC(COc(cc1O)cc(OC=C2c(cc3)cc4c3OCCO4)c1C2=O)=O)=O

InChI : InChI=1S/C30H24N2O9/c33-23-12-19(40-15-27(34)32-22(30(36)37)11-18-9-17-3-1-2-4-21(17)31-18)13-26-28(23)29(35)20(14-41-26)16-5-6-24-25(10-16)39-8-7-38-24/h1-6,9-10,12-14,22,31,33H,7-8,11,15H2,(H,32,34)(H,36,37)/t22-/m0/s1

InChIK : ZWZIAJINJRHTIX-QFIPXVFZSA-N

TotalMolweight : 556.526

Molweight : 556.526

MonoisotopicMass : 556.148183

CLogP : 2.3357

CLogS : -5.123

H Acceptors : 11

H Donors : 4

TotalSurfaceArea : 399.61

Relative PSA : 0.32724

PolarSurfaceArea : 156.41

Druglikeness : -14.57

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.56098

Fragments : 1

Non HAtoms : 41

NonCHAtoms : 11

Electronegative Atoms : 11

StereoCenters : 1

Rotatable Bond : 8

Rings Closures : 6

Small Rings : 6

Aromatic Rings : 4

Aromatic Atoms : 21

Sp3Atoms : 11

Amides : 1

Aromatic Nitrogens : 1

AcidicOxygens : 1

StereoCon : racemate

Click to Load Molecule:
1 - 2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetyl]amino]-3-(1H-indol-2-yl)propanoic acid
2 - 2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetyl]amino]-3-(1H-indol-2-yl)propanoic acid
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