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MMsINC code: MMs00004398

Type: Ionized
Formula: C₈H₃ClO₄-2

SMILES:

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

InChI:

InChI=1/C8H5ClO4/c9-4-1-2-5(7(10)11)6(3-4)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)=52.9767 kcal/mol

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

Topological Properties
Globularity: 0.0557866	Sterimol/B1: 2.86	Sterimol/B2: 2.8798	Sterimol/B3: 3.17071
Sterimol/B4: 5.45289	Sterimol/L: 10.1409

Surface and Volume Properties
Accessible surface: 344.264	Positive charged surface: 83.8152	Negative charged surface: 260.449	Volume: 152.375
Hydrophobic surface: 183.482	Hydrophilic surface: 160.782

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:

MMs00004397
ACROSORGANICS-ZINC00133154