MMsINC Database Search


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MMsINC code: MMs00006321

Type: Ionized
Formula: C₈H₆NO₄-

SMILES:

O=C([O-])c1cc(C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C8H7NO4/c1-5-4-6(8(10)11)2-3-7(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)=46.7018 kcal/mol

Physical Properties
Molecular Weight: 180.139 g/mol	logS: -2.56543	SlogP: 0.26672	Reactive groups: 0

Topological Properties
Globularity: 0.0349853	Sterimol/B1: 2.45187	Sterimol/B2: 2.55241	Sterimol/B3: 2.76667
Sterimol/B4: 5.94429	Sterimol/L: 10.7542

Surface and Volume Properties
Accessible surface: 341.472	Positive charged surface: 126.327	Negative charged surface: 215.145	Volume: 152.75
Hydrophobic surface: 176.096	Hydrophilic surface: 165.376

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:

MMs00006320
ACROSORGANICS-ZINC00164899