NCID-ZINC01653073

MMsINC code: MMs02292168

• Type: Neutral
• Formula: C₅H₇NO
• SMILES: O=C(CCC#N)C
• InChI: InChI=1/C5H7NO/c1-5(7)3-2-4-6/h2-3H2,1H3

Potential Energy
Epot(MMFF94)=1.34569 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 97.117 g/mol
• logS: -0.07046
• SlogP: 0.879184
• Reactive groups: 1

Topological Properties

• Globularity: 0.0842465
• Sterimol/B1: 2.37573
• Sterimol/B2: 2.51209
• Sterimol/B3: 2.69013
• Sterimol/B4: 3.60737
• Sterimol/L: 10.1387

Surface and Volume Properties

• Accessible surface: 280.298
• Positive charged surface: 174.705
• Negative charged surface: 105.593
• Volume: 103.5
• Hydrophobic surface: 160.728
• Hydrophilic surface: 119.57

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• 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