MMsINC Database Search


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MMsINC code: MMs02893694

Type: Neutral
Formula: C₁₂H₇Cl₃O

SMILES:

Clc1cc(O)ccc1-c1cc(Cl)ccc1Cl

InChI:

InChI=1/C12H7Cl3O/c13-7-1-4-11(14)10(5-7)9-3-2-8(16)6-12(9)15/h1-6,16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1728 kcal/mol

Physical Properties
Molecular Weight: 273.546 g/mol	logS: -5.65218	SlogP: 5.0194	Reactive groups: 0

Topological Properties
Globularity: 0.0881298	Sterimol/B1: 2.75789	Sterimol/B2: 3.20506	Sterimol/B3: 4.26326
Sterimol/B4: 5.5047	Sterimol/L: 12.7171

Surface and Volume Properties
Accessible surface: 435.984	Positive charged surface: 157.701	Negative charged surface: 277.153	Volume: 221.75
Hydrophobic surface: 384.264	Hydrophilic surface: 51.72

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.