NCID-ZINC00897434

MMsINC code: MMs02217968

• Type: Neutral
• Formula: C₆H₁₄NO₂+
• SMILES: OC(=O)CC[N+](C)(C)C
• InChI: InChI=1/C6H13NO2/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=21.9702 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.183 g/mol
• logS: 0.76419
• SlogP: 0.1673
• Reactive groups: 0

Topological Properties

• Globularity: 0.233098
• Sterimol/B1: 2.2411
• Sterimol/B2: 2.37483
• Sterimol/B3: 4.06154
• Sterimol/B4: 4.7743
• Sterimol/L: 10.5486

Surface and Volume Properties

• Accessible surface: 319.091
• Positive charged surface: 266.357
• Negative charged surface: 52.7345
• Volume: 138.75
• Hydrophobic surface: 165.806
• Hydrophilic surface: 153.285

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