ALFAAESAR-ZINC02243193

MMsINC code: MMs00022883

• Type: Neutral
• Formula: C₅H₁₀F₂N+
• SMILES: FC1(F)CC[NH2+]CC1
• InChI: InChI=1/C5H9F2N/c6-5(7)1-3-8-4-2-5/h8H,1-4H2/p+1

Potential Energy
Epot(MMFF94)=-5.27709 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: 0.362173
• Sterimol/B1: 2.36446
• Sterimol/B2: 2.57695
• Sterimol/B3: 3.30469
• Sterimol/B4: 4.88733
• Sterimol/L: 7.85929

Surface and Volume Properties

• Accessible surface: 274.32
• Positive charged surface: 203.614
• Negative charged surface: 70.7063
• Volume: 110.625
• Hydrophobic surface: 159.721
• Hydrophilic surface: 114.599

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