NCID-ZINC01665099

MMsINC code: MMs02301267

• Type: Ionized
• Formula: C₃H₅F₂O₂-
• SMILES: FC(F)(C[O-])CO
• InChI: InChI=1/C3H5F2O2/c4-3(5,1-6)2-7/h6H,1-2H2/q-1

Potential Energy
Epot(MMFF94)=31.6678 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 111.067 g/mol
• logS: 0.03968
• SlogP: 0.4644
• Reactive groups: 0

Topological Properties

• Globularity: 0.302857
• Sterimol/B1: 2.61745
• Sterimol/B2: 3.21586
• Sterimol/B3: 3.40405
• Sterimol/B4: 3.63272
• Sterimol/L: 7.22395

Surface and Volume Properties

• Accessible surface: 237.021
• Positive charged surface: 102.002
• Negative charged surface: 135.019
• Volume: 81.125
• Hydrophobic surface: 91.5593
• Hydrophilic surface: 145.4617

Pharmacophoric Properties

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