PUBCHEM-ZINC06760960

MMsINC code: MMs03854226

• Type: Ionized
• Formula: C₈H₁₆NO+
• SMILES: O=CC([NH3+])C1CCCCC1
• InChI: InChI=1/C8H15NO/c9-8(6-10)7-4-2-1-3-5-7/h6-8H,1-5,9H2/p+1/t8-/m1/s1

Potential Energy
Epot(MMFF94)=14.1465 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.222 g/mol
• logS: -1.46443
• SlogP: 0.3761
• Reactive groups: 1

Topological Properties

• Globularity: 0.130821
• Sterimol/B1: 2.76104
• Sterimol/B2: 3.06183
• Sterimol/B3: 3.6072
• Sterimol/B4: 3.9324
• Sterimol/L: 10.5231

Surface and Volume Properties

• Accessible surface: 338.86
• Positive charged surface: 278.837
• Negative charged surface: 60.0222
• Volume: 159.25
• Hydrophobic surface: 227.521
• Hydrophilic surface: 111.339

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1