NCID-ZINC01679299

MMsINC code: MMs02313882

• Type: Neutral
• Formula: C₅H₇NO
• SMILES: O=C(NCC#C)C
• InChI: InChI=1/C5H7NO/c1-3-4-6-5(2)7/h1H,4H2,2H3,(H,6,7)

Potential Energy
Epot(MMFF94)=-5.40647 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 97.117 g/mol
• logS: -0.68912
• SlogP: -0.244292
• Reactive groups: 0

Topological Properties

• Globularity: 0.0442098
• Sterimol/B1: 2.24382
• Sterimol/B2: 2.37515
• Sterimol/B3: 2.37517
• Sterimol/B4: 3.86203
• Sterimol/L: 10.5812

Surface and Volume Properties

• Accessible surface: 285.655
• Positive charged surface: 152.35
• Negative charged surface: 133.304
• Volume: 104.625
• Hydrophobic surface: 200.961
• Hydrophilic surface: 84.694

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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