MMsINC Database Search


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MMsINC code: MMs03538106

Type: Neutral
Formula: C₁₂H₇Cl₃O₂

SMILES:

Clc1cc(Cl)ccc1Oc1cc(Cl)ccc1O

InChI:

InChI=1/C12H7Cl3O2/c13-7-2-4-11(9(15)5-7)17-12-6-8(14)1-3-10(12)16/h1-6,16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1749 kcal/mol

Physical Properties
Molecular Weight: 289.545 g/mol	logS: -5.00851	SlogP: 5.1447	Reactive groups: 0

Topological Properties
Globularity: 0.17594	Sterimol/B1: 3.15426	Sterimol/B2: 3.67358	Sterimol/B3: 4.38386
Sterimol/B4: 4.53169	Sterimol/L: 13.009

Surface and Volume Properties
Accessible surface: 461.706	Positive charged surface: 151.318	Negative charged surface: 310.388	Volume: 231.375
Hydrophobic surface: 422.702	Hydrophilic surface: 39.004

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.