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MMsINC code: MMs01985252

Type: Ionized
Formula: C₉H₆NO₅-

SMILES:

O=C(Cc1ccccc1[N+](=O)[O-])C(=O)[O-]

InChI:

InChI=1/C9H7NO5/c11-8(9(12)13)5-6-3-1-2-4-7(6)10(14)15/h1-4H,5H2,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5845 kcal/mol

Physical Properties
Molecular Weight: 208.149 g/mol	logS: -2.79778	SlogP: -0.54373	Reactive groups: 0

Topological Properties
Globularity: 0.0974238	Sterimol/B1: 2.47253	Sterimol/B2: 2.87792	Sterimol/B3: 3.42795
Sterimol/B4: 6.51543	Sterimol/L: 11.7261

Surface and Volume Properties
Accessible surface: 375.062	Positive charged surface: 142.277	Negative charged surface: 232.785	Volume: 171.25
Hydrophobic surface: 179.382	Hydrophilic surface: 195.68

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:

MMs01985251
IFLAB-ZINC01687032