MMsINC Database Search


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MMsINC code: MMs03147471

Type: Neutral
Formula: C₁₂H₆Cl₄O₂

SMILES:

Clc1c(-c2ccc(O)cc2)c(Cl)c(Cl)c(O)c1Cl

InChI:

InChI=1/C12H6Cl4O2/c13-8-7(5-1-3-6(17)4-2-5)9(14)11(16)12(18)10(8)15/h1-4,17-18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3139 kcal/mol

Physical Properties
Molecular Weight: 323.99 g/mol	logS: -6.02452	SlogP: 5.3784	Reactive groups: 0

Topological Properties
Globularity: 0.0775604	Sterimol/B1: 2.21678	Sterimol/B2: 3.83337	Sterimol/B3: 3.86432
Sterimol/B4: 5.38575	Sterimol/L: 13.2989

Surface and Volume Properties
Accessible surface: 464.776	Positive charged surface: 169.934	Negative charged surface: 293.999	Volume: 244.375
Hydrophobic surface: 372.71	Hydrophilic surface: 92.066

Pharmacophoric Properties
Hydrogen bond donors: 2	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.