PUBCHEM-ZINC01841133

MMsINC code: MMs02821618

• Type: Ionized
• Formula: C₇H₁₈N+
• SMILES: [NH3+]C(CCCC)(C)C
• InChI: InChI=1/C7H17N/c1-4-5-6-7(2,3)8/h4-6,8H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=9.02033 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.228 g/mol
• logS: -1.47135
• SlogP: 1.1971
• Reactive groups: 0

Topological Properties

• Globularity: 0.189522
• Sterimol/B1: 2.91623
• Sterimol/B2: 3.27449
• Sterimol/B3: 3.65166
• Sterimol/B4: 3.6536
• Sterimol/L: 10.8238

Surface and Volume Properties

• Accessible surface: 346.54
• Positive charged surface: 280.973
• Negative charged surface: 65.5673
• Volume: 149.375
• Hydrophobic surface: 233.858
• Hydrophilic surface: 112.682

Pharmacophoric Properties

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