MMsINC Database Search


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MMsINC code: MMs03147472

Type: Neutral
Formula: C₁₂H₄Cl₆O

SMILES:

Clc1c(-c2c(Cl)c(Cl)ccc2Cl)c(Cl)cc(O)c1Cl

InChI:

InChI=1/C12H4Cl6O/c13-4-1-2-5(14)10(16)8(4)9-6(15)3-7(19)11(17)12(9)18/h1-3,19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.391 kcal/mol

Physical Properties
Molecular Weight: 376.881 g/mol	logS: -7.85505	SlogP: 6.9796	Reactive groups: 0

Topological Properties
Globularity: 0.171138	Sterimol/B1: 3.4253	Sterimol/B2: 4.35389	Sterimol/B3: 5.03809
Sterimol/B4: 5.96075	Sterimol/L: 12.7176

Surface and Volume Properties
Accessible surface: 480.454	Positive charged surface: 104.978	Negative charged surface: 375.476	Volume: 265.875
Hydrophobic surface: 434.976	Hydrophilic surface: 45.478

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.