OAKWOOD-ZINC04716475

MMsINC code: MMs02553372

• Type: Neutral
• Formula: C₈H₁₇F₃N₂
• SMILES: FC(F)(F)CNCCNCCCC
• InChI: InChI=1/C8H17F3N2/c1-2-3-4-12-5-6-13-7-8(9,10)11/h12-13H,2-7H2,1H3

Potential Energy
Epot(MMFF94)=33.7864 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 198.232 g/mol
• logS: -1.25161
• SlogP: 1.9479
• Reactive groups: 0

Topological Properties

• Globularity: 0.0326748
• Sterimol/B1: 2.4701
• Sterimol/B2: 2.49433
• Sterimol/B3: 2.94382
• Sterimol/B4: 3.11086
• Sterimol/L: 16.0671

Surface and Volume Properties

• Accessible surface: 438.178
• Positive charged surface: 291.23
• Negative charged surface: 146.947
• Volume: 188.125
• Hydrophobic surface: 271.656
• Hydrophilic surface: 166.522

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• 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