MMsINC Database Search


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MMsINC code: MMs03537195

Type: Neutral
Formula: C₁₂H₅Cl₅O

SMILES:

Clc1c(Cl)cc(cc1Cl)-c1cc(Cl)c(O)c(Cl)c1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2078 kcal/mol

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

Topological Properties
Globularity: 0.00320326	Sterimol/B1: 2.14411	Sterimol/B2: 2.20576	Sterimol/B3: 3.54228
Sterimol/B4: 5.95657	Sterimol/L: 13.9415

Surface and Volume Properties
Accessible surface: 484.958	Positive charged surface: 93.6207	Negative charged surface: 380.266	Volume: 249.375
Hydrophobic surface: 444.076	Hydrophilic surface: 40.882

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.