PUBCHEM-ZINC05159594

MMsINC code: MMs03215398

• Type: Ionized
• Formula: C₁₀H₂₀NO+
• SMILES: O=C(CCC[NH+]1CCCCC1)C
• InChI: InChI=1/C10H19NO/c1-10(12)6-5-9-11-7-3-2-4-8-11/h2-9H2,1H3/p+1

Potential Energy
Epot(MMFF94)=8.43226 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 170.276 g/mol
• logS: -0.64059
• SlogP: 0.4244
• Reactive groups: 1

Topological Properties

• Globularity: 0.0632959
• Sterimol/B1: 3.05515
• Sterimol/B2: 3.19132
• Sterimol/B3: 3.76522
• Sterimol/B4: 3.82178
• Sterimol/L: 13.8104

Surface and Volume Properties

• Accessible surface: 414.901
• Positive charged surface: 330.298
• Negative charged surface: 84.6022
• Volume: 196.25
• Hydrophobic surface: 352.787
• Hydrophilic surface: 62.114

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