MMsINC Database Search


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MMsINC code: MMs00004945

Type: Ionized
Formula: C₈H₆NO₄-

SMILES:

O=C([O-])Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C8H7NO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1113 kcal/mol

Physical Properties
Molecular Weight: 180.139 g/mol	logS: -2.46643	SlogP: -0.11283	Reactive groups: 0

Topological Properties
Globularity: 0.0692275	Sterimol/B1: 2.35523	Sterimol/B2: 2.446	Sterimol/B3: 3.35087
Sterimol/B4: 4.8673	Sterimol/L: 10.8735

Surface and Volume Properties
Accessible surface: 347.669	Positive charged surface: 130.584	Negative charged surface: 217.085	Volume: 149.375
Hydrophobic surface: 178.148	Hydrophilic surface: 169.521

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:

MMs00004944
ACROSORGANICS-ZINC00154582