NCID-ZINC01712377

MMsINC code: MMs02339100

• Type: Neutral
• 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+/m0/s1

Potential Energy
Epot(MMFF94)=13.8041 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: 0.256099
• Sterimol/B1: 2.38661
• Sterimol/B2: 2.87472
• Sterimol/B3: 4.45919
• Sterimol/B4: 5.57018
• Sterimol/L: 8.78422

Surface and Volume Properties

• Accessible surface: 324.45
• Positive charged surface: 219.733
• Negative charged surface: 104.717
• Volume: 152.125
• Hydrophobic surface: 266.13
• Hydrophilic surface: 58.32

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