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MMsINC code: MMs02231268

Type: Ionized
Formula: C₈H₃ClO₄-2

SMILES:

Clc1cc(ccc1C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C8H5ClO4/c9-6-3-4(7(10)11)1-2-5(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)=39.5103 kcal/mol

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

Topological Properties
Globularity: 0.018904	Sterimol/B1: 2.45242	Sterimol/B2: 2.64837	Sterimol/B3: 2.66328
Sterimol/B4: 5.9697	Sterimol/L: 10.6854

Surface and Volume Properties
Accessible surface: 338.909	Positive charged surface: 88.9989	Negative charged surface: 249.91	Volume: 153.875
Hydrophobic surface: 168.17	Hydrophilic surface: 170.739

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:

MMs02231267
NCID-ZINC01571070