PUBCHEM-ZINC02041130

MMsINC code: MMs02863038

• Type: Ionized
• Formula: C₈H₁₈N+
• SMILES: [NH3+]C(CC1CCCC1)C
• InChI: InChI=1/C8H17N/c1-7(9)6-8-4-2-3-5-8/h7-8H,2-6,9H2,1H3/p+1/t7-/m1/s1

Potential Energy
Epot(MMFF94)=11.2635 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.239 g/mol
• logS: -2.07254
• SlogP: 1.1971
• Reactive groups: 0

Topological Properties

• Globularity: 0.167072
• Sterimol/B1: 2.63948
• Sterimol/B2: 2.84641
• Sterimol/B3: 3.72243
• Sterimol/B4: 3.79482
• Sterimol/L: 10.8224

Surface and Volume Properties

• Accessible surface: 348.843
• Positive charged surface: 293.179
• Negative charged surface: 55.6634
• Volume: 157.25
• Hydrophobic surface: 270.905
• Hydrophilic surface: 77.938

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