PUBCHEM-ZINC05849375

MMsINC code: MMs03415821

• Type: Ionized
• Formula: C₅H₁₁IN+
• SMILES: IC1CCC[NH2+]C1
• InChI: InChI=1/C5H10IN/c6-5-2-1-3-7-4-5/h5,7H,1-4H2/p+1/t5-/m1/s1

Potential Energy
Epot(MMFF94)=11.7571 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 212.054 g/mol
• logS: -1.69374
• SlogP: 0.5671
• Reactive groups: 0

Topological Properties

• Globularity: 0.297879
• Sterimol/B1: 2.37323
• Sterimol/B2: 2.70618
• Sterimol/B3: 3.07909
• Sterimol/B4: 4.92648
• Sterimol/L: 9.80297

Surface and Volume Properties

• Accessible surface: 308.111
• Positive charged surface: 203.075
• Negative charged surface: 105.036
• Volume: 135.375
• Hydrophobic surface: 256.496
• Hydrophilic surface: 51.615

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