NCID-ZINC01647036

MMsINC code: MMs02287620

• Type: Ionized
• Formula: C₇H₁₃NO₂
• SMILES: O=C([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

Potential Energy
Epot(MMFF94)=42.0109 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.186 g/mol
• logS: -0.16672
• SlogP: -1.0249
• Reactive groups: 0

Topological Properties

• Globularity: 0.536057
• Sterimol/B1: 2.36274
• Sterimol/B2: 3.3524
• Sterimol/B3: 4.11424
• Sterimol/B4: 4.86253
• Sterimol/L: 7.9306

Surface and Volume Properties

• Accessible surface: 318.186
• Positive charged surface: 228.878
• Negative charged surface: 89.3084
• Volume: 149.375
• Hydrophobic surface: 168.855
• Hydrophilic surface: 149.331

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• 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