MMsINC Database Search


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MMsINC code: MMs02674157

Type: Neutral
Formula: C₁₃H₇Cl₃O₂

SMILES:

Clc1ccccc1C(Oc1ccc(Cl)cc1Cl)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5468 kcal/mol

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

Topological Properties
Globularity: 0.085569	Sterimol/B1: 2.39323	Sterimol/B2: 3.91908	Sterimol/B3: 4.02804
Sterimol/B4: 5.85336	Sterimol/L: 15.381

Surface and Volume Properties
Accessible surface: 479.746	Positive charged surface: 163.785	Negative charged surface: 315.961	Volume: 243.875
Hydrophobic surface: 463.875	Hydrophilic surface: 15.871

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.