ALFAAESAR-ZINC02037298

MMsINC code: MMs00022447

• Type: Tautomer
• Formula: C₆H₁₆N+
• SMILES: [NH3+]C(CCCC)C
• InChI: InChI=1/C6H15N/c1-3-4-5-6(2)7/h6H,3-5,7H2,1-2H3/p+1/t6-/m0/s1

Potential Energy
Epot(MMFF94)=0.544158 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 102.201 g/mol
• logS: -1.14414
• SlogP: 0.807
• Reactive groups: 0

Topological Properties

• Globularity: 0.0944497
• Sterimol/B1: 2.85255
• Sterimol/B2: 2.94006
• Sterimol/B3: 3.13212
• Sterimol/B4: 3.51088
• Sterimol/L: 11.0621

Surface and Volume Properties

• Accessible surface: 325.163
• Positive charged surface: 272.826
• Negative charged surface: 52.3363
• Volume: 135.5
• Hydrophobic surface: 222.4
• Hydrophilic surface: 102.763

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