MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03147490

Type: Neutral
Formula: C₁₂H₅Cl₅O

SMILES:

Clc1c(-c2ccc(O)cc2Cl)c(Cl)cc(Cl)c1Cl

InChI:

InChI=1/C12H5Cl5O/c13-7-3-5(18)1-2-6(7)10-8(14)4-9(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)=53.7702 kcal/mol

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

Topological Properties
Globularity: 0.139027	Sterimol/B1: 2.43073	Sterimol/B2: 4.71677	Sterimol/B3: 4.81426
Sterimol/B4: 5.95276	Sterimol/L: 13.943

Surface and Volume Properties
Accessible surface: 470.092	Positive charged surface: 128.42	Negative charged surface: 341.549	Volume: 249.375
Hydrophobic surface: 418.372	Hydrophilic surface: 51.72

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.