NCID-ZINC01694536

MMsINC code: MMs02325715

• Type: Tautomer
• Formula: C₉H₁₈NO₂+
• SMILES: O=C(\C(=C(/O)\C)\C[N+](C)(C)C)C
• InChI: InChI=1/C9H17NO2/c1-7(11)9(8(2)12)6-10(3,4)5/h6H2,1-5H3/p+1

Potential Energy
Epot(MMFF94)=85.2514 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 172.248 g/mol
• logS: 0.10639
• SlogP: 1.1136
• Reactive groups: 1

Topological Properties

• Globularity: 0.228634
• Sterimol/B1: 3.01436
• Sterimol/B2: 3.12776
• Sterimol/B3: 3.37365
• Sterimol/B4: 5.62426
• Sterimol/L: 10.1202

Surface and Volume Properties

• Accessible surface: 358.045
• Positive charged surface: 271.166
• Negative charged surface: 86.879
• Volume: 182.875
• Hydrophobic surface: 255.254
• Hydrophilic surface: 102.791

Pharmacophoric Properties

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