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MMsINC code: MMs00838574

Type: Ionized
Formula: C₁₇H₁₂ClN₂O₃-

SMILES:

Clc1cc(NC(=O)Cc2c3c([nH]c2C(=O)[O-])cccc3)ccc1

InChI:

InChI=1/C17H13ClN2O3/c18-10-4-3-5-11(8-10)19-15(21)9-13-12-6-1-2-7-14(12)20-16(13)17(22)23/h1-8,20H,9H2,(H,19,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.4419 kcal/mol

Physical Properties
Molecular Weight: 327.747 g/mol	logS: -4.8233	SlogP: 2.36597	Reactive groups: 0

Topological Properties
Globularity: 0.0840087	Sterimol/B1: 2.45349	Sterimol/B2: 2.85517	Sterimol/B3: 4.46901
Sterimol/B4: 7.23021	Sterimol/L: 15.4465

Surface and Volume Properties
Accessible surface: 528.794	Positive charged surface: 237.492	Negative charged surface: 286.588	Volume: 286.75
Hydrophobic surface: 410.365	Hydrophilic surface: 118.429

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs00838573
CHEMDIV-ZINC00201491