ALFAAESAR-ZINC05018516

MMsINC code: MMs00025198

• Type: Ionized
• Formula: C₃H₂F₃O₃-
• SMILES: FC(F)(F)C(O)C(=O)[O-]
• InChI: InChI=1/C3H3F3O3/c4-3(5,6)1(7)2(8)9/h1,7H,(H,8,9)/p-1/t1-/m1/s1

Potential Energy
Epot(MMFF94)=17.6566 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.04 g/mol
• logS: -0.72728
• SlogP: -0.9206
• Reactive groups: 1

Topological Properties

• Globularity: 0.316625
• Sterimol/B1: 2.56888
• Sterimol/B2: 3.08113
• Sterimol/B3: 3.56508
• Sterimol/B4: 4.0637
• Sterimol/L: 7.4163

Surface and Volume Properties

• Accessible surface: 242.929
• Positive charged surface: 60.5761
• Negative charged surface: 182.353
• Volume: 84.375
• Hydrophobic surface: 23.8918
• Hydrophilic surface: 219.0372

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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