PUBCHEM-ZINC05964646

MMsINC code: MMs03465000

• Type: Ionized
• Formula: C₆H₈NO₂-
• SMILES: O=C([O-])C1N=C(CC1)C
• InChI: InChI=1/C6H9NO2/c1-4-2-3-5(7-4)6(8)9/h5H,2-3H2,1H3,(H,8,9)/p-1/t5-/m1/s1

Potential Energy
Epot(MMFF94)=39.6804 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 126.135 g/mol
• logS: -0.51284
• SlogP: -0.6404
• Reactive groups: 0

Topological Properties

• Globularity: 0.158263
• Sterimol/B1: 2.71889
• Sterimol/B2: 3.10483
• Sterimol/B3: 3.11937
• Sterimol/B4: 4.2034
• Sterimol/L: 9.39601

Surface and Volume Properties

• Accessible surface: 301.873
• Positive charged surface: 176.519
• Negative charged surface: 125.354
• Volume: 121
• Hydrophobic surface: 189.962
• Hydrophilic surface: 111.911

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1