NCID-ZINC01647036

MMsINC code: MMs02287619

• Type: Neutral
• Formula: C₇H₁₄NO₂+
• SMILES: OC(=O)C1([N+](C)(C)C)CC1
• InChI: InChI=1/C7H13NO2/c1-8(2,3)7(4-5-7)6(9)10/h4-5H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=66.1105 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.194 g/mol
• logS: 0.09373
• SlogP: 0.3098
• Reactive groups: 0

Topological Properties

• Globularity: 0.517352
• Sterimol/B1: 2.03381
• Sterimol/B2: 3.23366
• Sterimol/B3: 4.26111
• Sterimol/B4: 4.57894
• Sterimol/L: 8.60026

Surface and Volume Properties

• Accessible surface: 316.473
• Positive charged surface: 246.683
• Negative charged surface: 69.7895
• Volume: 149.375
• Hydrophobic surface: 162.654
• Hydrophilic surface: 153.819

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