MMsINC Database Search


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MMsINC code: MMs01085016

Type: Ionized
Formula: C₁₁H₆NO₅-

SMILES:

Oc1c2c(cccc2)c([N+](=O)[O-])cc1C(=O)[O-]

InChI:

InChI=1/C11H7NO5/c13-10-7-4-2-1-3-6(7)9(12(16)17)5-8(10)11(14)15/h1-5,13H,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6327 kcal/mol

Physical Properties
Molecular Weight: 232.171 g/mol	logS: -3.92089	SlogP: 0.8171	Reactive groups: 0

Topological Properties
Globularity: 0.0163422	Sterimol/B1: 2.77821	Sterimol/B2: 2.87334	Sterimol/B3: 4.13453
Sterimol/B4: 5.63751	Sterimol/L: 11.803

Surface and Volume Properties
Accessible surface: 382.286	Positive charged surface: 134.019	Negative charged surface: 239.029	Volume: 187.625
Hydrophobic surface: 194.837	Hydrophilic surface: 187.449

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01085015
CHEMSTAR-ZINC03161154