MMsINC Database Search


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MMsINC code: MMs00021688

Type: Ionized
Formula: C₈H₆NO₄-

SMILES:

O=C([O-])c1cc(ccc1[N+](=O)[O-])C

InChI:

InChI=1/C8H7NO4/c1-5-2-3-7(9(12)13)6(4-5)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)=38.1811 kcal/mol

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

Topological Properties
Globularity: 0.0468554	Sterimol/B1: 2.64884	Sterimol/B2: 3	Sterimol/B3: 4.38964
Sterimol/B4: 4.59542	Sterimol/L: 10.0509

Surface and Volume Properties
Accessible surface: 341.74	Positive charged surface: 129.297	Negative charged surface: 212.443	Volume: 153
Hydrophobic surface: 186.547	Hydrophilic surface: 155.193

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:

MMs00021687
ALFAAESAR-ZINC01670424