MMsINC Database Search


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MMsINC code: MMs02905652

Type: Neutral
Formula: C₁₂H₆Cl₄O

SMILES:

Clc1cc(Cl)cc(Cl)c1-c1cc(Cl)c(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2536 kcal/mol

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

Topological Properties
Globularity: 0.0857441	Sterimol/B1: 2.57026	Sterimol/B2: 3.45439	Sterimol/B3: 4.29894
Sterimol/B4: 5.38846	Sterimol/L: 13.9385

Surface and Volume Properties
Accessible surface: 459.162	Positive charged surface: 137.186	Negative charged surface: 321.133	Volume: 237.25
Hydrophobic surface: 413.38	Hydrophilic surface: 45.782

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.