MMsINC Database Search


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MMsINC code: MMs00000784

Type: Ionized
Formula: C₉H₄Cl₂NO₂-

SMILES:

Clc1cc(Cl)cc2[nH]c(cc12)C(=O)[O-]

InChI:

InChI=1/C9H5Cl2NO2/c10-4-1-6(11)5-3-8(9(13)14)12-7(5)2-4/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)=15.2926 kcal/mol

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

Topological Properties
Globularity: 1.32304e-08	Sterimol/B1: 2.09726	Sterimol/B2: 2.09757	Sterimol/B3: 2.57016
Sterimol/B4: 6.55884	Sterimol/L: 12.006

Surface and Volume Properties
Accessible surface: 379.313	Positive charged surface: 106.899	Negative charged surface: 266.602	Volume: 177.25
Hydrophobic surface: 258.595	Hydrophilic surface: 120.718

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

search links for this molecule:

Parent related molecule:

MMs00000783
ACDBLOCKS-ZINC02557959