MMsINC Database Search


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MMsINC code: MMs02886360

Type: Neutral
Formula: C₁₂H₅Cl₅O

SMILES:

Clc1c(ccc(Cl)c1Cl)-c1cc(Cl)c(O)c(Cl)c1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7245 kcal/mol

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

Topological Properties
Globularity: 0.0558953	Sterimol/B1: 2.77369	Sterimol/B2: 3.37759	Sterimol/B3: 3.71111
Sterimol/B4: 5.60719	Sterimol/L: 13.9434

Surface and Volume Properties
Accessible surface: 481.956	Positive charged surface: 120.318	Negative charged surface: 357.168	Volume: 253.5
Hydrophobic surface: 442.236	Hydrophilic surface: 39.72

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.