MMsINC Database Search


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MMsINC code: MMs01073305

Type: Ionized
Formula: C₁₅H₉ClNO₂-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2-c2ccccc2)cc1

InChI:

InChI=1/C15H10ClNO2/c16-10-6-7-12-11(8-10)13(14(17-12)15(18)19)9-4-2-1-3-5-9/h1-8,17H,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5925 kcal/mol

Physical Properties
Molecular Weight: 270.695 g/mol	logS: -5.21822	SlogP: 2.8518	Reactive groups: 0

Topological Properties
Globularity: 0.0919852	Sterimol/B1: 3.36322	Sterimol/B2: 3.47164	Sterimol/B3: 4.82035
Sterimol/B4: 6.91218	Sterimol/L: 12.8306

Surface and Volume Properties
Accessible surface: 461.876	Positive charged surface: 195.815	Negative charged surface: 261.377	Volume: 239.875
Hydrophobic surface: 359.622	Hydrophilic surface: 102.254

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01073304
CHEMSTAR-ZINC00169718