ALFAAESAR-ZINC02598114

MMsINC code: MMs00024209

• Type: Neutral
• Formula: C₅H₅F₃O₂
• 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)

Potential Energy
Epot(MMFF94)=13.816 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 154.087 g/mol
• logS: -0.85279
• SlogP: 1.8334
• Reactive groups: 1

Topological Properties

• Globularity: 0.322274
• Sterimol/B1: 2.32529
• Sterimol/B2: 2.60002
• Sterimol/B3: 3.55446
• Sterimol/B4: 4.37704
• Sterimol/L: 8.08115

Surface and Volume Properties

• Accessible surface: 285.558
• Positive charged surface: 115.958
• Negative charged surface: 169.6
• Volume: 112.625
• Hydrophobic surface: 67.1268
• Hydrophilic surface: 218.4312

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