NCID-ZINC01646652

MMsINC code: MMs02287283

• Type: Ionized
• Formula: C₈H₁₆NO+
• SMILES: O=C(C[NH+]1CCCCC1)C
• InChI: InChI=1/C8H15NO/c1-8(10)7-9-5-3-2-4-6-9/h2-7H2,1H3/p+1

Potential Energy
Epot(MMFF94)=13.6098 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.222 g/mol
• logS: -0.5569
• SlogP: -0.3558
• Reactive groups: 1

Topological Properties

• Globularity: 0.117468
• Sterimol/B1: 3.15835
• Sterimol/B2: 3.21495
• Sterimol/B3: 3.68076
• Sterimol/B4: 3.8966
• Sterimol/L: 11.2249

Surface and Volume Properties

• Accessible surface: 350.119
• Positive charged surface: 279.76
• Negative charged surface: 70.359
• Volume: 160.375
• Hydrophobic surface: 295.223
• Hydrophilic surface: 54.896

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