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MMsINC code: MMs02904350

Type: Ionized
Formula: C₉H₄Cl₂NO₂-

SMILES:

Clc1c2c([nH]c(c2)C(=O)[O-])c(Cl)cc1

InChI:

InChI=1/C9H5Cl2NO2/c10-5-1-2-6(11)8-4(5)3-7(12-8)9(13)14/h1-3,12H,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4311 kcal/mol

Physical Properties
Molecular Weight: 229.042 g/mol	logS: -3.52613	SlogP: 1.8382	Reactive groups: 0

Topological Properties
Globularity: 2.02733e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09811	Sterimol/B3: 4.4817
Sterimol/B4: 5.83804	Sterimol/L: 10.9416

Surface and Volume Properties
Accessible surface: 376.36	Positive charged surface: 108.565	Negative charged surface: 261.701	Volume: 176.875
Hydrophobic surface: 260.942	Hydrophilic surface: 115.418

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	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

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Parent related molecule:

MMs02904349
PUBCHEM-ZINC02582701