PUBCHEM-ZINC04556056

MMsINC code: MMs03133506

• Type: Ionized
• Formula: C₂H₃F₂O₂-
• SMILES: FC(F)(O)C[O-]
• InChI: InChI=1/C2H3F2O2/c3-2(4,6)1-5/h6H,1H2/q-1

Potential Energy
Epot(MMFF94)=20.6358 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 97.04 g/mol
• logS: -0.01628
• SlogP: 0.4219
• Reactive groups: 0

Topological Properties

• Globularity: 0.2564
• Sterimol/B1: 2.4951
• Sterimol/B2: 2.58709
• Sterimol/B3: 2.58712
• Sterimol/B4: 3.22487
• Sterimol/L: 7.46038

Surface and Volume Properties

• Accessible surface: 213.571
• Positive charged surface: 69.0181
• Negative charged surface: 144.553
• Volume: 64.5
• Hydrophobic surface: 40.163
• Hydrophilic surface: 173.408

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