APOLLO-ZINC02045666

MMsINC code: MMs00050181

• Type: Ionized
• Formula: C₈H₁₄F₃O-
• SMILES: FC(F)(F)C([O-])CCCCCC
• InChI: InChI=1/C8H14F3O/c1-2-3-4-5-6-7(12)8(9,10)11/h7H,2-6H2,1H3/q-1/t7-/m0/s1

Potential Energy
Epot(MMFF94)=35.6431 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 183.193 g/mol
• logS: -3.13237
• SlogP: 3.7381
• Reactive groups: 0

Topological Properties

• Globularity: 0.0540916
• Sterimol/B1: 2.65942
• Sterimol/B2: 2.98929
• Sterimol/B3: 3.35782
• Sterimol/B4: 3.37515
• Sterimol/L: 13.8409

Surface and Volume Properties

• Accessible surface: 387.922
• Positive charged surface: 217.795
• Negative charged surface: 170.128
• Volume: 167
• Hydrophobic surface: 236.267
• Hydrophilic surface: 151.655

Pharmacophoric Properties

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