MMsINC Database Search


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MMsINC code: MMs02213550

Type: Ionized
Formula: C₈H₆NO₄-

SMILES:

O=C([O-])c1ccc(cc1[N+](=O)[O-])C

InChI:

InChI=1/C8H7NO4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0519 kcal/mol

Physical Properties
Molecular Weight: 180.139 g/mol	logS: -2.87888	SlogP: 0.26672	Reactive groups: 0

Topological Properties
Globularity: 0.0467018	Sterimol/B1: 2.66546	Sterimol/B2: 2.98987	Sterimol/B3: 4.23647
Sterimol/B4: 4.38048	Sterimol/L: 10.3292

Surface and Volume Properties
Accessible surface: 343.342	Positive charged surface: 129.412	Negative charged surface: 213.93	Volume: 153.75
Hydrophobic surface: 187.269	Hydrophilic surface: 156.073

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:

MMs02213549
NCID-ZINC00152844