NCID-ZINC01694536

MMsINC code: MMs02325714

• Type: Neutral
• Formula: C₉H₁₈NO₂+
• SMILES: O=C(C(C(=O)C)C[N+](C)(C)C)C
• InChI: InChI=1/C9H18NO2/c1-7(11)9(8(2)12)6-10(3,4)5/h9H,6H2,1-5H3/q+1

Potential Energy
Epot(MMFF94)=56.6642 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 172.248 g/mol
• logS: 0.20805
• SlogP: 0.4868
• Reactive groups: 0

Topological Properties

• Globularity: 0.227781
• Sterimol/B1: 2.45067
• Sterimol/B2: 3.35627
• Sterimol/B3: 3.65668
• Sterimol/B4: 5.91497
• Sterimol/L: 10.7555

Surface and Volume Properties

• Accessible surface: 370.262
• Positive charged surface: 281.041
• Negative charged surface: 89.2209
• Volume: 185.5
• Hydrophobic surface: 265.607
• Hydrophilic surface: 104.655

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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