PUBCHEM-ZINC06361201

MMsINC code: MMs03686775

• Type: Neutral
• Formula: C₅H₉NO₂
• SMILES: OC(=O)/C(=N/C)/CC
• InChI: InChI=1/C5H9NO2/c1-3-4(6-2)5(7)8/h3H2,1-2H3,(H,7,8)/b6-4+

Potential Energy
Epot(MMFF94)=29.8134 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 115.132 g/mol
• logS: -0.22163
• SlogP: 0.5518
• Reactive groups: 0

Topological Properties

• Globularity: 0.171079
• Sterimol/B1: 2.14248
• Sterimol/B2: 2.32643
• Sterimol/B3: 3.35827
• Sterimol/B4: 5.82537
• Sterimol/L: 8.51803

Surface and Volume Properties

• Accessible surface: 291.634
• Positive charged surface: 200.197
• Negative charged surface: 91.437
• Volume: 114.5
• Hydrophobic surface: 153.578
• Hydrophilic surface: 138.056

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• 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