MMsINC Database Search


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MMsINC code: MMs00711015

Type: Ionized
Formula: C₁₄H₉ClNO₂-

SMILES:

Clc1cc2c3c(n(c2cc1)CC(=O)[O-])cccc3

InChI:

InChI=1/C14H10ClNO2/c15-9-5-6-13-11(7-9)10-3-1-2-4-12(10)16(13)8-14(17)18/h1-7H,8H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2918 kcal/mol

Physical Properties
Molecular Weight: 258.684 g/mol	logS: -4.40605	SlogP: 2.4642	Reactive groups: 0

Topological Properties
Globularity: 0.0431702	Sterimol/B1: 2.71594	Sterimol/B2: 2.72539	Sterimol/B3: 3.05068
Sterimol/B4: 7.33351	Sterimol/L: 12.4573

Surface and Volume Properties
Accessible surface: 435.787	Positive charged surface: 166.08	Negative charged surface: 259.064	Volume: 230.25
Hydrophobic surface: 356.623	Hydrophilic surface: 79.164

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00711014
CHEMBRIDGE-ZINC02493770