NCID-ZINC01562014

MMsINC code: MMs02224084

• Type: Ionized
• Formula: C₉H₂₀NO+
• SMILES: OCC[NH+]1CCCCCCC1
• InChI: InChI=1/C9H19NO/c11-9-8-10-6-4-2-1-3-5-7-10/h11H,1-9H2/p+1

Potential Energy
Epot(MMFF94)=26.5661 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.265 g/mol
• logS: -0.73264
• SlogP: -0.1723
• Reactive groups: 0

Topological Properties

• Globularity: 0.237916
• Sterimol/B1: 2.99507
• Sterimol/B2: 3.27174
• Sterimol/B3: 3.61173
• Sterimol/B4: 4.75203
• Sterimol/L: 10.4645

Surface and Volume Properties

• Accessible surface: 363.02
• Positive charged surface: 323.61
• Negative charged surface: 39.4094
• Volume: 181
• Hydrophobic surface: 306.691
• Hydrophilic surface: 56.329

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