NCID-ZINC01665099

MMsINC code: MMs02301266

• Type: Neutral
• Formula: C₃H₆F₂O₂
• SMILES: FC(F)(CO)CO
• InChI: InChI=1/C3H6F2O2/c4-3(5,1-6)2-7/h6-7H,1-2H2

Potential Energy
Epot(MMFF94)=35.5394 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 112.075 g/mol
• logS: 0.1112
• SlogP: 0.0262
• Reactive groups: 0

Topological Properties

• Globularity: 0.289685
• Sterimol/B1: 2.33544
• Sterimol/B2: 2.72006
• Sterimol/B3: 3.07012
• Sterimol/B4: 3.18695
• Sterimol/L: 7.18852

Surface and Volume Properties

• Accessible surface: 252.981
• Positive charged surface: 157.831
• Negative charged surface: 95.1501
• Volume: 86.375
• Hydrophobic surface: 90.9766
• Hydrophilic surface: 162.0044

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