MMsINC Database Search


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MMsINC code: MMs01084912

Type: Ionized
Formula: C₉H₅ClNO₆-

SMILES:

Clc1cc(C(=O)[O-])c(OC(=O)C)c([N+](=O)[O-])c1

InChI:

InChI=1/C9H6ClNO6/c1-4(12)17-8-6(9(13)14)2-5(10)3-7(8)11(15)16/h2-3H,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9809 kcal/mol

Physical Properties
Molecular Weight: 258.593 g/mol	logS: -3.49277	SlogP: 0.537	Reactive groups: 0

Topological Properties
Globularity: 0.0633133	Sterimol/B1: 3.22933	Sterimol/B2: 3.25773	Sterimol/B3: 5.24367
Sterimol/B4: 5.35853	Sterimol/L: 12.1686

Surface and Volume Properties
Accessible surface: 404.691	Positive charged surface: 124.007	Negative charged surface: 280.684	Volume: 194.25
Hydrophobic surface: 223.462	Hydrophilic surface: 181.229

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

MMs01084911
CHEMSTAR-ZINC03159903