NCID-ZINC00897434

MMsINC code: MMs02217969

• Type: Ionized
• Formula: C₆H₁₃NO₂
• SMILES: O=C([O-])CC[N+](C)(C)C
• InChI: InChI=1/C6H13NO2/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3

Potential Energy
Epot(MMFF94)=-0.774021 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.175 g/mol
• logS: 0.50374
• SlogP: -1.1674
• Reactive groups: 0

Topological Properties

• Globularity: 0.307935
• Sterimol/B1: 2.36288
• Sterimol/B2: 2.37727
• Sterimol/B3: 4.21945
• Sterimol/B4: 4.85735
• Sterimol/L: 10.1803

Surface and Volume Properties

• Accessible surface: 317.242
• Positive charged surface: 246.294
• Negative charged surface: 70.9477
• Volume: 139.25
• Hydrophobic surface: 168.77
• Hydrophilic surface: 148.472

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