ENAMINE-ZINC02525582

MMsINC code: MMs01251592

• Type: Neutral
• Formula: C₅H₁₂N+
• SMILES: [NH3+]C(C)C1CC1
• InChI: InChI=1/C5H11N/c1-4(6)5-2-3-5/h4-5H,2-3,6H2,1H3/p+1/t4-/m1/s1

Potential Energy
Epot(MMFF94)=10.2525 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 86.158 g/mol
• logS: -0.21343
• SlogP: 0.0268
• Reactive groups: 0

Topological Properties

• Globularity: 0.276288
• Sterimol/B1: 2.44427
• Sterimol/B2: 3.09917
• Sterimol/B3: 3.11601
• Sterimol/B4: 4.31535
• Sterimol/L: 8.50225

Surface and Volume Properties

• Accessible surface: 276.045
• Positive charged surface: 215.389
• Negative charged surface: 60.6554
• Volume: 108.375
• Hydrophobic surface: 163.079
• Hydrophilic surface: 112.966

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