MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03538307

Type: Neutral
Formula: C₁₂H₇Cl₃O

SMILES:

Clc1cc(ccc1O)-c1cc(Cl)c(Cl)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0834 kcal/mol

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

Topological Properties
Globularity: 0.003268	Sterimol/B1: 2.13971	Sterimol/B2: 2.21448	Sterimol/B3: 3.33949
Sterimol/B4: 5.8656	Sterimol/L: 13.9315

Surface and Volume Properties
Accessible surface: 440.375	Positive charged surface: 130.611	Negative charged surface: 298.693	Volume: 218.75
Hydrophobic surface: 394.594	Hydrophilic surface: 45.781

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.