PUBCHEM-ZINC04556057

MMsINC code: MMs03133508

• Type: Ionized
• Formula: C₂HF₂O₃-
• SMILES: FC(F)(O)C(=O)[O-]
• InChI: InChI=1/C2H2F2O3/c3-2(4,7)1(5)6/h7H,(H,5,6)/p-1

Potential Energy
Epot(MMFF94)=42.7394 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 111.023 g/mol
• logS: -0.40359
• SlogP: -1.2587
• Reactive groups: 0

Topological Properties

• Globularity: 0.258312
• Sterimol/B1: 2.5977
• Sterimol/B2: 2.59783
• Sterimol/B3: 2.81076
• Sterimol/B4: 3.08945
• Sterimol/L: 6.92401

Surface and Volume Properties

• Accessible surface: 212.995
• Positive charged surface: 44.5184
• Negative charged surface: 168.477
• Volume: 65.75
• Hydrophobic surface: 0
• Hydrophilic surface: 212.995

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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