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MMsINC code: MMs01877112

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

O(C)c1cc2c([nH]c(C(O)=O)c2-c2ccccc2)cc1

InChI:

InChI=1/C16H13NO3/c1-20-11-7-8-13-12(9-11)14(15(17-13)16(18)19)10-5-3-2-4-6-10/h2-9,17H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0314 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -4.27386	SlogP: 3.5417	Reactive groups: 0

Topological Properties
Globularity: 0.0631924	Sterimol/B1: 3.1264	Sterimol/B2: 3.22636	Sterimol/B3: 3.58083
Sterimol/B4: 7.281	Sterimol/L: 13.0834

Surface and Volume Properties
Accessible surface: 493.976	Positive charged surface: 304.511	Negative charged surface: 184.083	Volume: 254.5
Hydrophobic surface: 372.666	Hydrophilic surface: 121.31

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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

MMs01877113
IBS-ZINC04042235