ALFAAESAR-ZINC02506774

MMsINC code: MMs00023208

• Type: Tautomer
• Formula: C₅H₁₀F₂N+
• SMILES: FC1(F)CCC[NH2+]C1
• InChI: InChI=1/C5H9F2N/c6-5(7)2-1-3-8-4-5/h8H,1-4H2/p+1

Potential Energy
Epot(MMFF94)=23.9339 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 122.138 g/mol
• logS: -0.58881
• SlogP: 0.3988
• Reactive groups: 0

Topological Properties

• Globularity: 0.353316
• Sterimol/B1: 2.42936
• Sterimol/B2: 2.8272
• Sterimol/B3: 3.03538
• Sterimol/B4: 5.10657
• Sterimol/L: 8.12748

Surface and Volume Properties

• Accessible surface: 276.649
• Positive charged surface: 203.432
• Negative charged surface: 73.2173
• Volume: 110.75
• Hydrophobic surface: 160.837
• Hydrophilic surface: 115.812

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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