MMsINC Database Search


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MMsINC code: MMs02893692

Type: Neutral
Formula: C₁₂H₆Cl₄O

SMILES:

Clc1c(cc(Cl)c(Cl)c1Cl)-c1cc(O)ccc1

InChI:

InChI=1/C12H6Cl4O/c13-9-5-8(10(14)12(16)11(9)15)6-2-1-3-7(17)4-6/h1-5,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3844 kcal/mol

Physical Properties
Molecular Weight: 307.991 g/mol	logS: -6.38647	SlogP: 5.6728	Reactive groups: 0

Topological Properties
Globularity: 0.0565532	Sterimol/B1: 2.49805	Sterimol/B2: 2.89788	Sterimol/B3: 3.7112
Sterimol/B4: 6.16692	Sterimol/L: 13.332

Surface and Volume Properties
Accessible surface: 457.628	Positive charged surface: 145.218	Negative charged surface: 308.218	Volume: 236.625
Hydrophobic surface: 406.197	Hydrophilic surface: 51.431

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

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Ions/Tautomers related molecules: no related molecules available.