MMsINC Database Search


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

MMsINC code: MMs00019198

Type: Neutral
Formula: C₁₂H₇Cl₃O₂

SMILES:

Clc1cc(Cl)ccc1Oc1ccc(Cl)cc1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0788 kcal/mol

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

Topological Properties
Globularity: 0.165332	Sterimol/B1: 2.77857	Sterimol/B2: 3.32581	Sterimol/B3: 4.71825
Sterimol/B4: 5.29677	Sterimol/L: 14.117

Surface and Volume Properties
Accessible surface: 466.903	Positive charged surface: 159.515	Negative charged surface: 307.388	Volume: 228.75
Hydrophobic surface: 423.481	Hydrophilic surface: 43.422

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.