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MMsINC code: MMs02904349

Type: Neutral
Formula: C₉H₅Cl₂NO₂

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.1677 kcal/mol

Physical Properties
Molecular Weight: 230.05 g/mol	logS: -3.26568	SlogP: 3.1729	Reactive groups: 0

Topological Properties
Globularity: 1.21074e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09851	Sterimol/B3: 4.5522
Sterimol/B4: 5.77789	Sterimol/L: 11.4994

Surface and Volume Properties
Accessible surface: 383.953	Positive charged surface: 135.55	Negative charged surface: 242.839	Volume: 179.25
Hydrophobic surface: 259.37	Hydrophilic surface: 124.583

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02904350
PUBCHEM-ZINC02582701