MMsINC Database Search


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MMsINC code: MMs00019240

Type: Ionized
Formula: C₉H₈NO₄-

SMILES:

O=C([O-])c1cc(C)c([N+](=O)[O-])c(c1)C

InChI:

InChI=1/C9H9NO4/c1-5-3-7(9(11)12)4-6(2)8(5)10(13)14/h3-4H,1-2H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7667 kcal/mol

Physical Properties
Molecular Weight: 194.166 g/mol	logS: -2.7259	SlogP: 0.57514	Reactive groups: 0

Topological Properties
Globularity: 0.0620288	Sterimol/B1: 2.3253	Sterimol/B2: 2.91141	Sterimol/B3: 2.91442
Sterimol/B4: 7.43379	Sterimol/L: 10.515

Surface and Volume Properties
Accessible surface: 364.276	Positive charged surface: 146.642	Negative charged surface: 217.634	Volume: 169.875
Hydrophobic surface: 208.429	Hydrophilic surface: 155.847

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:

MMs00019239
ALFAAESAR-ZINC00031310