MMsINC Database Search


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MMsINC code: MMs00058149

Type: Neutral
Formula: C₁₂H₆Cl₃NO₂

SMILES:

Clc1cc(OC(=O)c2cc(Cl)ncc2)cc(Cl)c1

InChI:

InChI=1/C12H6Cl3NO2/c13-8-4-9(14)6-10(5-8)18-12(17)7-1-2-16-11(15)3-7/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1632 kcal/mol

Physical Properties
Molecular Weight: 302.544 g/mol	logS: -4.75493	SlogP: 4.261	Reactive groups: 0

Topological Properties
Globularity: 0.0817726	Sterimol/B1: 3.0398	Sterimol/B2: 3.20328	Sterimol/B3: 4.43605
Sterimol/B4: 5.37933	Sterimol/L: 13.5619

Surface and Volume Properties
Accessible surface: 484.405	Positive charged surface: 166.252	Negative charged surface: 318.153	Volume: 236.125
Hydrophobic surface: 430.586	Hydrophilic surface: 53.819

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.