ALFAAESAR-ZINC02598114

MMsINC code: MMs00024210

• Type: Ionized
• Formula: C₅H₄F₃O₂-
• SMILES: FC(F)(F)C1(CC1)C(=O)[O-]
• InChI: InChI=1/C5H5F3O2/c6-5(7,8)4(1-2-4)3(9)10/h1-2H2,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=6.27437 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 153.079 g/mol
• logS: -1.11324
• SlogP: 0.4987
• Reactive groups: 1

Topological Properties

• Globularity: 0.535395
• Sterimol/B1: 2.18613
• Sterimol/B2: 3.0537
• Sterimol/B3: 3.68657
• Sterimol/B4: 4.40029
• Sterimol/L: 6.86112

Surface and Volume Properties

• Accessible surface: 277.242
• Positive charged surface: 84.9346
• Negative charged surface: 192.307
• Volume: 106.375
• Hydrophobic surface: 68.6066
• Hydrophilic surface: 208.6354

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