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MMsINC code: MMs02254849

Type: Ionized
Formula: C₈H₃ClO₄-2

SMILES:

Clc1ccc(cc1C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C8H5ClO4/c9-6-2-1-4(7(10)11)3-5(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)=42.994 kcal/mol

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

Topological Properties
Globularity: 0.0274515	Sterimol/B1: 2.73071	Sterimol/B2: 2.79775	Sterimol/B3: 3.22822
Sterimol/B4: 5.18857	Sterimol/L: 10.5108

Surface and Volume Properties
Accessible surface: 346.553	Positive charged surface: 91.5609	Negative charged surface: 254.992	Volume: 152.125
Hydrophobic surface: 173.492	Hydrophilic surface: 173.061

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:

MMs02254848
NCID-ZINC01601965