OAKWOOD-ZINC02565678

MMsINC code: MMs02546281

• Type: Ionized
• Formula: C₇H₁₂F₃O-
• SMILES: FC(F)(F)C([O-])CCCCC
• InChI: InChI=1/C7H12F3O/c1-2-3-4-5-6(11)7(8,9)10/h6H,2-5H2,1H3/q-1/t6-/m0/s1

Potential Energy
Epot(MMFF94)=35.8323 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 169.166 g/mol
• logS: -2.61715
• SlogP: 3.348
• Reactive groups: 0

Topological Properties

• Globularity: 0.0691763
• Sterimol/B1: 2.3173
• Sterimol/B2: 2.66383
• Sterimol/B3: 3.26366
• Sterimol/B4: 3.91055
• Sterimol/L: 12.619

Surface and Volume Properties

• Accessible surface: 360.781
• Positive charged surface: 190.736
• Negative charged surface: 170.046
• Volume: 151
• Hydrophobic surface: 207.624
• Hydrophilic surface: 153.157

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