CHEMBLOCK-ZINC05575019

MMsINC code: MMs00581076

• Type: Neutral
• Formula: C₆H₁₂N+
• SMILES: [NH3+]C(CC)(C#C)C
• InChI: InChI=1/C6H11N/c1-4-6(3,7)5-2/h1H,5,7H2,2-3H3/p+1/t6-/m1/s1

Potential Energy
Epot(MMFF94)=0.199356 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 98.169 g/mol
• logS: -1.03235
• SlogP: 0.030208
• Reactive groups: 0

Topological Properties

• Globularity: 0.389696
• Sterimol/B1: 2.82161
• Sterimol/B2: 3.36143
• Sterimol/B3: 3.4618
• Sterimol/B4: 3.99138
• Sterimol/L: 9.58047

Surface and Volume Properties

• Accessible surface: 305.221
• Positive charged surface: 202.947
• Negative charged surface: 102.274
• Volume: 126
• Hydrophobic surface: 213.238
• Hydrophilic surface: 91.983

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