ACROSORGANICS-ZINC05226673

MMsINC code: MMs00018742

• Type: Ionized
• Formula: C₅H₄F₃O₂-
• SMILES: FC(F)(F)\C(=C/C(=O)[O-])\C
• InChI: InChI=1/C5H5F3O2/c1-3(2-4(9)10)5(6,7)8/h2H,1H3,(H,9,10)/p-1/b3-2+

Potential Energy
Epot(MMFF94)=9.85168 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 153.079 g/mol
• logS: -1.45259
• SlogP: 0.6648
• Reactive groups: 0

Topological Properties

• Globularity: 0.120885
• Sterimol/B1: 1.969
• Sterimol/B2: 2.48808
• Sterimol/B3: 2.66918
• Sterimol/B4: 4.98908
• Sterimol/L: 8.79771

Surface and Volume Properties

• Accessible surface: 283.644
• Positive charged surface: 85.673
• Negative charged surface: 197.971
• Volume: 110.375
• Hydrophobic surface: 78.3535
• Hydrophilic surface: 205.2905

Pharmacophoric Properties

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