PUBCHEM-ZINC03739092

MMsINC code: MMs03065660

• Type: Ionized
• Formula: C₈H₁₈N+
• SMILES: [NH3+]C(CCCC)C1CC1
• InChI: InChI=1/C8H17N/c1-2-3-4-8(9)7-5-6-7/h7-8H,2-6,9H2,1H3/p+1/t8-/m0/s1

Potential Energy
Epot(MMFF94)=8.38254 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.239 g/mol
• logS: -1.44564
• SlogP: 1.1971
• Reactive groups: 0

Topological Properties

• Globularity: 0.0893384
• Sterimol/B1: 2.5719
• Sterimol/B2: 3.301
• Sterimol/B3: 3.53096
• Sterimol/B4: 3.93125
• Sterimol/L: 12.3347

Surface and Volume Properties

• Accessible surface: 367.904
• Positive charged surface: 298.874
• Negative charged surface: 69.0305
• Volume: 161
• Hydrophobic surface: 254.961
• Hydrophilic surface: 112.943

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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