MMsINC Database Search


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MMsINC code: MMs00103305

Type: Ionized
Formula: C₁₃H₈NO₅-

SMILES:

o1c(ccc1\C=C\C(=O)[O-])-c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C13H9NO5/c15-13(16)8-6-9-5-7-12(19-9)10-3-1-2-4-11(10)14(17)18/h1-8H,(H,15,16)/p-1/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1233 kcal/mol

Physical Properties
Molecular Weight: 258.209 g/mol	logS: -5.05753	SlogP: 1.6179	Reactive groups: 0

Topological Properties
Globularity: 0.0695738	Sterimol/B1: 2.097	Sterimol/B2: 4.02675	Sterimol/B3: 5.0818
Sterimol/B4: 5.15277	Sterimol/L: 14.2443

Surface and Volume Properties
Accessible surface: 456.64	Positive charged surface: 182.785	Negative charged surface: 273.856	Volume: 222.25
Hydrophobic surface: 275.002	Hydrophilic surface: 181.638

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:

MMs00103304
ASINEX-ZINC00266860