ALFAAESAR-ZINC02526262

MMsINC code: MMs00023425

• Type: Neutral
• Formula: C₃H₃F₃O₂
• SMILES: FC(F)(F)CC(O)=O
• InChI: InChI=1/C3H3F3O2/c4-3(5,6)1-2(7)8/h1H2,(H,7,8)

Potential Energy
Epot(MMFF94)=-10.7926 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.049 g/mol
• logS: -0.55129
• SlogP: 1.4433
• Reactive groups: 1

Topological Properties

• Globularity: 0.143914
• Sterimol/B1: 2.1151
• Sterimol/B2: 2.63842
• Sterimol/B3: 2.63872
• Sterimol/B4: 3.80118
• Sterimol/L: 8.41521

Surface and Volume Properties

• Accessible surface: 245.216
• Positive charged surface: 91.7581
• Negative charged surface: 153.458
• Volume: 80.875
• Hydrophobic surface: 45.8073
• Hydrophilic surface: 199.4087

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