MMsINC Database Search


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

MMsINC code: MMs01073241

Type: Ionized
Formula: C₉H₆ClO₄-

SMILES:

Clc1cc(C(=O)[O-])c(OC(=O)C)cc1

InChI:

InChI=1/C9H7ClO4/c1-5(11)14-8-3-2-6(10)4-7(8)9(12)13/h2-4H,1H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1381 kcal/mol

Physical Properties
Molecular Weight: 213.596 g/mol	logS: -2.70254	SlogP: 0.6288	Reactive groups: 0

Topological Properties
Globularity: 0.0464676	Sterimol/B1: 2.48722	Sterimol/B2: 3.29452	Sterimol/B3: 3.64989
Sterimol/B4: 5.41431	Sterimol/L: 12.172

Surface and Volume Properties
Accessible surface: 376.504	Positive charged surface: 146.02	Negative charged surface: 230.484	Volume: 175.5
Hydrophobic surface: 261.651	Hydrophilic surface: 114.853

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01073240
CHEMSTAR-ZINC00149023