PUBCHEM-ZINC06360398

MMsINC code: MMs03686116

• Type: Ionized
• Formula: C₅H₁₀NO+
• SMILES: O=CC\C=C\C[NH3+]
• InChI: InChI=1/C5H9NO/c6-4-2-1-3-5-7/h1-2,5H,3-4,6H2/p+1/b2-1+

Potential Energy
Epot(MMFF94)=-0.309106 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 100.141 g/mol
• logS: 0.3222
• SlogP: -0.6265
• Reactive groups: 1

Topological Properties

• Globularity: 0.115245
• Sterimol/B1: 2.3031
• Sterimol/B2: 2.84234
• Sterimol/B3: 3.04165
• Sterimol/B4: 4.17208
• Sterimol/L: 9.84822

Surface and Volume Properties

• Accessible surface: 298.854
• Positive charged surface: 250.749
• Negative charged surface: 48.1053
• Volume: 113
• Hydrophobic surface: 141.595
• Hydrophilic surface: 157.259

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• 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