ASINEX-ZINC04716343

MMsINC code: MMs00364571

• Type: Neutral
• Formula: C₂H₆F₂N+
• SMILES: FC(F)C[NH3+]
• InChI: InChI=1/C2H5F2N/c3-2(4)1-5/h2H,1,5H2/p+1

Potential Energy
Epot(MMFF94)=12.5237 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 82.073 g/mol
• logS: 0.21438
• SlogP: -0.0867
• Reactive groups: 0

Topological Properties

• Globularity: 0.29678
• Sterimol/B1: 2.09797
• Sterimol/B2: 2.58349
• Sterimol/B3: 2.5845
• Sterimol/B4: 3.12049
• Sterimol/L: 7.05181

Surface and Volume Properties

• Accessible surface: 219.98
• Positive charged surface: 157.869
• Negative charged surface: 62.1112
• Volume: 69.5
• Hydrophobic surface: 64.0742
• Hydrophilic surface: 155.9058

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