PUBCHEM-ZINC05966350

MMsINC code: MMs03466139

• Type: Ionized
• Formula: C₈H₁₆NO+
• SMILES: O=C1CCC[NH+](CCC1)C
• InChI: InChI=1/C8H15NO/c1-9-6-2-4-8(10)5-3-7-9/h2-7H2,1H3/p+1

Potential Energy
Epot(MMFF94)=16.8272 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.222 g/mol
• logS: -0.11161
• SlogP: -0.3558
• Reactive groups: 0

Topological Properties

• Globularity: 0.314894
• Sterimol/B1: 3.33619
• Sterimol/B2: 3.69998
• Sterimol/B3: 3.95624
• Sterimol/B4: 4.44601
• Sterimol/L: 8.96757

Surface and Volume Properties

• Accessible surface: 332.731
• Positive charged surface: 280.617
• Negative charged surface: 52.1137
• Volume: 159.875
• Hydrophobic surface: 265.879
• Hydrophilic surface: 66.852

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