MMsINC Database Search


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

MMsINC code: MMs02905648

Type: Neutral
Formula: C₁₂H₅Cl₅O

SMILES:

Clc1c(-c2cc(Cl)c(O)cc2)c(Cl)c(Cl)cc1Cl

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2881 kcal/mol

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

Topological Properties
Globularity: 0.0920464	Sterimol/B1: 2.28352	Sterimol/B2: 3.64316	Sterimol/B3: 4.55662
Sterimol/B4: 5.41982	Sterimol/L: 12.7245

Surface and Volume Properties
Accessible surface: 478.3	Positive charged surface: 129.871	Negative charged surface: 347.587	Volume: 254.625
Hydrophobic surface: 432.518	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.