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ACROSORGANICS-ZINC00158741

MMsINC code: MMs00005846

Type: Ionized
Formula: C₉H₆NO₂-

SMILES:

O=C([O-])c1c2c([nH]c1)cccc2

InChI:

InChI=1/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3917 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 160.152 g/mol	logS: -1.90463	SlogP: 0.5314	Reactive groups: 0

Topological Properties
Globularity: 1.62592e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.0979	Sterimol/B3: 2.97457
Sterimol/B4: 5.40888	Sterimol/L: 10.8115

Surface and Volume Properties
Accessible surface: 326.174	Positive charged surface: 147.489	Negative charged surface: 172.842	Volume: 147.625
Hydrophobic surface: 187.721	Hydrophilic surface: 138.453

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00005845
ACROSORGANICS-ZINC00158741