MMsINC Database Search


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

MMsINC code: MMs02253070

Type: Ionized
Formula: C₉H₅Cl₄O₂-

SMILES:

Clc1cc(CC(Cl)(Cl)Cl)c(cc1)C(=O)[O-]

InChI:

InChI=1/C9H6Cl4O2/c10-6-1-2-7(8(14)15)5(3-6)4-9(11,12)13/h1-3H,4H2,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2971 kcal/mol

Physical Properties
Molecular Weight: 286.949 g/mol	logS: -4.79181	SlogP: 3.03607	Reactive groups: 0

Topological Properties
Globularity: 0.1242	Sterimol/B1: 2.92622	Sterimol/B2: 3.66754	Sterimol/B3: 4.72584
Sterimol/B4: 5.33539	Sterimol/L: 11.5008

Surface and Volume Properties
Accessible surface: 412.731	Positive charged surface: 82.7246	Negative charged surface: 330.006	Volume: 211.75
Hydrophobic surface: 189.744	Hydrophilic surface: 222.987

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02253069
NCID-ZINC01599863