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MMsINC code: MMs02355862

Type: Ionized
Formula: C₇H₂ClNO₄-2

SMILES:

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

InChI:

InChI=1/C7H4ClNO4/c8-3-1-4(6(10)11)9-5(2-3)7(12)13/h1-2H,(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)=73.5765 kcal/mol

Physical Properties
Molecular Weight: 199.549 g/mol	logS: -1.62657	SlogP: -1.538	Reactive groups: 0

Topological Properties
Globularity: 3.0502e-08	Sterimol/B1: 2.09726	Sterimol/B2: 2.09752	Sterimol/B3: 4.45509
Sterimol/B4: 5.22248	Sterimol/L: 10.7873

Surface and Volume Properties
Accessible surface: 339.272	Positive charged surface: 94.2759	Negative charged surface: 244.996	Volume: 147.75
Hydrophobic surface: 146.989	Hydrophilic surface: 192.283

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

MMs02355861
NCID-ZINC01733367