MMsINC Database Search


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MMsINC code: MMs02905650

Type: Neutral
Formula: C₁₂H₅Cl₅O

SMILES:

Clc1c(cc(Cl)c(Cl)c1Cl)-c1cc(Cl)c(O)cc1

InChI:

InChI=1/C12H5Cl5O/c13-7-3-5(1-2-9(7)18)6-4-8(14)11(16)12(17)10(6)15/h1-4,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6683 kcal/mol

Physical Properties
Molecular Weight: 342.436 g/mol	logS: -7.12076	SlogP: 6.3262	Reactive groups: 0

Topological Properties
Globularity: 0.0545783	Sterimol/B1: 2.30552	Sterimol/B2: 3.50751	Sterimol/B3: 3.85452
Sterimol/B4: 5.6172	Sterimol/L: 13.9398

Surface and Volume Properties
Accessible surface: 477.967	Positive charged surface: 125.84	Negative charged surface: 347.935	Volume: 250.5
Hydrophobic surface: 432.185	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.