PUBCHEM-ZINC02389629

MMsINC code: MMs02886930

• Type: Ionized
• Formula: C₁₀H₂₄NO+
• SMILES: OCCCCCCCCCC[NH3+]
• InChI: InChI=1/C10H23NO/c11-9-7-5-3-1-2-4-6-8-10-12/h12H,1-11H2/p+1

Potential Energy
Epot(MMFF94)=0.0943173 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 174.308 g/mol
• logS: -1.92293
• SlogP: 1.3414
• Reactive groups: 0

Topological Properties

• Globularity: 0.0254898
• Sterimol/B1: 2.24358
• Sterimol/B2: 2.43775
• Sterimol/B3: 2.48662
• Sterimol/B4: 3.13078
• Sterimol/L: 17.6539

Surface and Volume Properties

• Accessible surface: 472.028
• Positive charged surface: 418.639
• Negative charged surface: 53.3886
• Volume: 212.875
• Hydrophobic surface: 338.763
• Hydrophilic surface: 133.265

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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