PUBCHEM-ZINC06360398

MMsINC code: MMs03686115

• Type: Neutral
• Formula: C₅H₉NO
• SMILES: O=CC\C=C\CN
• InChI: InChI=1/C5H9NO/c6-4-2-1-3-5-7/h1-2,5H,3-4,6H2/b2-1+

Potential Energy
Epot(MMFF94)=6.61099 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 99.133 g/mol
• logS: 0.29781
• SlogP: 0.0903
• Reactive groups: 1

Topological Properties

• Globularity: 0.126713
• Sterimol/B1: 2.31317
• Sterimol/B2: 2.5349
• Sterimol/B3: 3.1641
• Sterimol/B4: 3.66731
• Sterimol/L: 10.4523

Surface and Volume Properties

• Accessible surface: 293.527
• Positive charged surface: 218.35
• Negative charged surface: 75.177
• Volume: 107.875
• Hydrophobic surface: 131.066
• Hydrophilic surface: 162.461

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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