MMsINC Database Search


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MMsINC code: MMs02328572

Type: Ionized
Formula: C₉H₈NO₄-

SMILES:

O=C([O-])c1c([N+](=O)[O-])c(ccc1C)C

InChI:

InChI=1/C9H9NO4/c1-5-3-4-6(2)8(10(13)14)7(5)9(11)12/h3-4H,1-2H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1867 kcal/mol

Physical Properties
Molecular Weight: 194.166 g/mol	logS: -3.03935	SlogP: 0.57514	Reactive groups: 0

Topological Properties
Globularity: 0.0633502	Sterimol/B1: 2.72115	Sterimol/B2: 2.96916	Sterimol/B3: 3.57689
Sterimol/B4: 5.24296	Sterimol/L: 9.78378

Surface and Volume Properties
Accessible surface: 361.386	Positive charged surface: 145.783	Negative charged surface: 215.603	Volume: 168.625
Hydrophobic surface: 225.678	Hydrophilic surface: 135.708

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02328571
NCID-ZINC01698207