NCID-ZINC01700500

MMsINC code: MMs02330247

• Type: Ionized
• Formula: C₉H₂₀NO+
• SMILES: OCCCC[NH+]1CCCCC1
• InChI: InChI=1/C9H19NO/c11-9-5-4-8-10-6-2-1-3-7-10/h11H,1-9H2/p+1

Potential Energy
Epot(MMFF94)=7.9039 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.265 g/mol
• logS: -0.41919
• SlogP: -0.1723
• Reactive groups: 0

Topological Properties

• Globularity: 0.0743812
• Sterimol/B1: 3.07283
• Sterimol/B2: 3.11436
• Sterimol/B3: 3.50441
• Sterimol/B4: 4.09446
• Sterimol/L: 13.2532

Surface and Volume Properties

• Accessible surface: 396.84
• Positive charged surface: 342.794
• Negative charged surface: 54.046
• Volume: 184.125
• Hydrophobic surface: 323.28
• Hydrophilic surface: 73.56

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