MMsINC Database Search


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MMsINC code: MMs00601602

Type: Neutral
Formula: C₁₃H₇Cl₃O₂

SMILES:

Clc1cc(Cl)ccc1C(Oc1ccc(Cl)cc1)=O

InChI:

InChI=1/C13H7Cl3O2/c14-8-1-4-10(5-2-8)18-13(17)11-6-3-9(15)7-12(11)16/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5361 kcal/mol

Physical Properties
Molecular Weight: 301.556 g/mol	logS: -5.70181	SlogP: 4.866	Reactive groups: 0

Topological Properties
Globularity: 0.0615381	Sterimol/B1: 2.19131	Sterimol/B2: 4.10605	Sterimol/B3: 4.10927
Sterimol/B4: 4.29836	Sterimol/L: 16.5833

Surface and Volume Properties
Accessible surface: 486.462	Positive charged surface: 164.922	Negative charged surface: 321.54	Volume: 243.75
Hydrophobic surface: 466.269	Hydrophilic surface: 20.193

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.