MMsINC Database Search


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MMsINC code: MMs03147491

Type: Neutral
Formula: C₁₂H₅Cl₅O

SMILES:

Clc1c(-c2cc(Cl)c(O)cc2)c(Cl)cc(Cl)c1Cl

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2667 kcal/mol

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

Topological Properties
Globularity: 0.0878084	Sterimol/B1: 2.42848	Sterimol/B2: 3.51672	Sterimol/B3: 4.45962
Sterimol/B4: 5.44357	Sterimol/L: 13.9407

Surface and Volume Properties
Accessible surface: 476.803	Positive charged surface: 128.609	Negative charged surface: 347.351	Volume: 251.75
Hydrophobic surface: 431.022	Hydrophilic surface: 45.781

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.