MMsINC Database Search


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MMsINC code: MMs02176119

Type: Ionized
Formula: C₈H₆NO₄-

SMILES:

O=C([O-])c1ccc([N+](=O)[O-])cc1C

InChI:

InChI=1/C8H7NO4/c1-5-4-6(9(12)13)2-3-7(5)8(10)11/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)=47.4727 kcal/mol

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

Topological Properties
Globularity: 0.0256547	Sterimol/B1: 2.25673	Sterimol/B2: 2.45955	Sterimol/B3: 2.47251
Sterimol/B4: 5.94352	Sterimol/L: 10.8957

Surface and Volume Properties
Accessible surface: 336.86	Positive charged surface: 124.807	Negative charged surface: 212.054	Volume: 152.125
Hydrophobic surface: 176.019	Hydrophilic surface: 160.841

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:

MMs02176118
MDPI-ZINC01757885