ALFAAESAR-ZINC02040700

MMsINC code: MMs00022509

• Type: Ionized
• Formula: C₃H₄F₃O-
• SMILES: FC(F)(F)C([O-])C
• InChI: InChI=1/C3H4F3O/c1-2(7)3(4,5)6/h2H,1H3/q-1/t2-/m0/s1

Potential Energy
Epot(MMFF94)=35.5982 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 113.058 g/mol
• logS: -0.86972
• SlogP: 1.7876
• Reactive groups: 0

Topological Properties

• Globularity: 0.294772
• Sterimol/B1: 2.43511
• Sterimol/B2: 2.69972
• Sterimol/B3: 2.92527
• Sterimol/B4: 3.99707
• Sterimol/L: 7.56505

Surface and Volume Properties

• Accessible surface: 234.326
• Positive charged surface: 77.1391
• Negative charged surface: 157.187
• Volume: 79.125
• Hydrophobic surface: 80.7889
• Hydrophilic surface: 153.5371

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 1
• 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