MMsINC Database Search


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MMsINC code: MMs02159362

Type: Neutral
Formula: C₁₃H₈Cl₄O₂

SMILES:

Clc1cc(Cl)ccc1OCOc1ccc(Cl)cc1Cl

InChI:

InChI=1/C13H8Cl4O2/c14-8-1-3-12(10(16)5-8)18-7-19-13-4-2-9(15)6-11(13)17/h1-6H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5263 kcal/mol

Physical Properties
Molecular Weight: 338.017 g/mol	logS: -5.92264	SlogP: 5.7155	Reactive groups: 0

Topological Properties
Globularity: 0.144679	Sterimol/B1: 3.63686	Sterimol/B2: 3.957	Sterimol/B3: 3.98694
Sterimol/B4: 6.23817	Sterimol/L: 15.2975

Surface and Volume Properties
Accessible surface: 512.851	Positive charged surface: 164.861	Negative charged surface: 347.99	Volume: 264.5
Hydrophobic surface: 494.067	Hydrophilic surface: 18.784

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.