ALFAAESAR-ZINC05239698

MMsINC code: MMs00025766

• Type: Ionized
• Formula: C₅H₆F₃O₂-
• SMILES: FC(F)(F)CC(C(=O)[O-])C
• InChI: InChI=1/C5H7F3O2/c1-3(4(9)10)2-5(6,7)8/h3H,2H2,1H3,(H,9,10)/p-1/t3-/m1/s1

Potential Energy
Epot(MMFF94)=12.421 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 155.095 g/mol
• logS: -1.21528
• SlogP: 0.7447
• Reactive groups: 0

Topological Properties

• Globularity: 0.24092
• Sterimol/B1: 2.2435
• Sterimol/B2: 2.63165
• Sterimol/B3: 3.20139
• Sterimol/B4: 4.74916
• Sterimol/L: 9.03248

Surface and Volume Properties

• Accessible surface: 289.475
• Positive charged surface: 110.28
• Negative charged surface: 179.195
• Volume: 114.625
• Hydrophobic surface: 91.7189
• Hydrophilic surface: 197.7561

Pharmacophoric Properties

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