MMsINC Database Search


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

MMsINC code: MMs00022194

Type: Ionized
Formula: C₈H₃ClO₄-2

SMILES:

Clc1cc(cc(c1)C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C8H5ClO4/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3H,(H,10,11)(H,12,13)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0779 kcal/mol

Physical Properties
Molecular Weight: 198.561 g/mol	logS: -2.57887	SlogP: -0.933	Reactive groups: 0

Topological Properties
Globularity: 2.49202e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09789	Sterimol/B3: 3.14086
Sterimol/B4: 6.54743	Sterimol/L: 10.8371

Surface and Volume Properties
Accessible surface: 343.079	Positive charged surface: 86.6407	Negative charged surface: 256.438	Volume: 154
Hydrophobic surface: 165.733	Hydrophilic surface: 177.346

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs00022193
ALFAAESAR-ZINC01841397