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MMsINC code: MMs00497296

Type: Ionized
Formula: C₁₅H₁₁ClNO₄-

SMILES:

Clc1ccc(OCC(=O)Nc2ccccc2C(=O)[O-])cc1

InChI:

InChI=1/C15H12ClNO4/c16-10-5-7-11(8-6-10)21-9-14(18)17-13-4-2-1-3-12(13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4793 kcal/mol

Physical Properties
Molecular Weight: 304.709 g/mol	logS: -4.39583	SlogP: 1.721	Reactive groups: 0

Topological Properties
Globularity: 0.00294129	Sterimol/B1: 2.38614	Sterimol/B2: 2.38704	Sterimol/B3: 3.59262
Sterimol/B4: 5.68336	Sterimol/L: 17.8503

Surface and Volume Properties
Accessible surface: 524.289	Positive charged surface: 231.162	Negative charged surface: 293.127	Volume: 265.875
Hydrophobic surface: 402.738	Hydrophilic surface: 121.551

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00497295
CHEMBLOCK-ZINC00098226