MMsINC Database Search


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

MMsINC code: MMs03538504

Type: Neutral
Formula: C₁₂H₈Cl₂O

SMILES:

Clc1cc(ccc1O)-c1cc(Cl)ccc1

InChI:

InChI=1/C12H8Cl2O/c13-10-3-1-2-8(6-10)9-4-5-12(15)11(14)7-9/h1-7,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0146 kcal/mol

Physical Properties
Molecular Weight: 239.101 g/mol	logS: -4.91789	SlogP: 4.366	Reactive groups: 0

Topological Properties
Globularity: 0.0033659	Sterimol/B1: 2.11062	Sterimol/B2: 2.24873	Sterimol/B3: 3.28339
Sterimol/B4: 5.90533	Sterimol/L: 12.7161

Surface and Volume Properties
Accessible surface: 421.128	Positive charged surface: 144.858	Negative charged surface: 265.199	Volume: 206.5
Hydrophobic surface: 374.787	Hydrophilic surface: 46.341

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.