NCID-ZINC01712375

MMsINC code: MMs02339099

• Type: Tautomer
• Formula: C₆H₁₃IN+
• SMILES: IC1CCCCC1[NH3+]
• InChI: InChI=1/C6H12IN/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,8H2/p+1/t5-,6-/m1/s1

Potential Energy
Epot(MMFF94)=12.4974 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 226.081 g/mol
• logS: -2.0217
• SlogP: 1.3944
• Reactive groups: 0

Topological Properties

• Globularity: 0.209283
• Sterimol/B1: 2.49798
• Sterimol/B2: 2.64965
• Sterimol/B3: 3.16324
• Sterimol/B4: 6.5196
• Sterimol/L: 8.76022

Surface and Volume Properties

• Accessible surface: 327.437
• Positive charged surface: 217.704
• Negative charged surface: 109.733
• Volume: 152.25
• Hydrophobic surface: 270.929
• Hydrophilic surface: 56.508

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1