ENAMINE-ZINC03227121

MMsINC code: MMs01316831

• Type: Neutral
• Formula: C₅H₆F₂O₄
• SMILES: FC(F)(CC(O)=O)CC(O)=O
• InChI: InChI=1/C5H6F2O4/c6-5(7,1-3(8)9)2-4(10)11/h1-2H2,(H,8,9)(H,10,11)

Potential Energy
Epot(MMFF94)=-16.0457 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 168.095 g/mol
• logS: -0.0494
• SlogP: 0.991
• Reactive groups: 1

Topological Properties

• Globularity: 0.0577969
• Sterimol/B1: 2.11491
• Sterimol/B2: 2.63836
• Sterimol/B3: 2.63878
• Sterimol/B4: 3.81937
• Sterimol/L: 11.5306

Surface and Volume Properties

• Accessible surface: 309.823
• Positive charged surface: 160.89
• Negative charged surface: 148.933
• Volume: 123.875
• Hydrophobic surface: 76.8911
• Hydrophilic surface: 232.9319

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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