PUBCHEM-ZINC05858815

MMsINC code: MMs03421251

• Type: Ionized
• Formula: C₁₀H₂₄NO+
• SMILES: O(CCCCCCCC[NH3+])CC
• InChI: InChI=1/C10H23NO/c1-2-12-10-8-6-4-3-5-7-9-11/h2-11H2,1H3/p+1

Potential Energy
Epot(MMFF94)=3.79325 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 174.308 g/mol
• logS: -1.56488
• SlogP: 1.6054
• Reactive groups: 0

Topological Properties

• Globularity: 0.0229602
• Sterimol/B1: 2.14552
• Sterimol/B2: 2.37656
• Sterimol/B3: 2.38327
• Sterimol/B4: 3.17949
• Sterimol/L: 18.1548

Surface and Volume Properties

• Accessible surface: 482.635
• Positive charged surface: 430.665
• Negative charged surface: 51.9705
• Volume: 215
• Hydrophobic surface: 374.848
• Hydrophilic surface: 107.787

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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