ALFAAESAR-ZINC01845847

MMsINC code: MMs00022220

• Type: Ionized
• Formula: C₄H₂F₂O₄-2
• SMILES: FC(F)(CC(=O)[O-])C(=O)[O-]
• InChI: InChI=1/C4H4F2O4/c5-4(6,3(9)10)1-2(7)8/h1H2,(H,7,8)(H,9,10)/p-2

Potential Energy
Epot(MMFF94)=45.4633 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 152.052 g/mol
• logS: -0.68838
• SlogP: -2.0685
• Reactive groups: 1

Topological Properties

• Globularity: 0.195285
• Sterimol/B1: 2.60928
• Sterimol/B2: 2.94902
• Sterimol/B3: 2.95129
• Sterimol/B4: 3.34064
• Sterimol/L: 8.95231

Surface and Volume Properties

• Accessible surface: 268.952
• Positive charged surface: 73.0872
• Negative charged surface: 195.865
• Volume: 98.25
• Hydrophobic surface: 33.4863
• Hydrophilic surface: 235.4657

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 4
• 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