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MMsINC code: MMs01718012

Type: Neutral
Formula: C₁₇H₁₂NO₃-

SMILES:

o1c2c(nc1/C(=C/c1ccccc1)/CC(=O)[O-])cccc2

InChI:

InChI=1/C17H13NO3/c19-16(20)11-13(10-12-6-2-1-3-7-12)17-18-14-8-4-5-9-15(14)21-17/h1-10H,11H2,(H,19,20)/p-1/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4739 kcal/mol

Physical Properties
Molecular Weight: 278.287 g/mol	logS: -4.24179	SlogP: 2.5084	Reactive groups: 0

Topological Properties
Globularity: 0.0590901	Sterimol/B1: 3.22639	Sterimol/B2: 3.37758	Sterimol/B3: 3.43205
Sterimol/B4: 6.42189	Sterimol/L: 16.0654

Surface and Volume Properties
Accessible surface: 508.384	Positive charged surface: 265.007	Negative charged surface: 243.378	Volume: 266
Hydrophobic surface: 399.675	Hydrophilic surface: 108.709

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01718013
ENAMINE-ZINC07000947