APOLLO-ZINC02506705

MMsINC code: MMs00052297

• Type: Neutral
• Formula: C₃H₄F₂O₂
• SMILES: FC(F)(C(O)=O)C
• InChI: InChI=1/C3H4F2O2/c1-3(4,5)2(6)7/h1H3,(H,6,7)

Potential Energy
Epot(MMFF94)=24.844 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 110.059 g/mol
• logS: -0.61693
• SlogP: 1.1461
• Reactive groups: 0

Topological Properties

• Globularity: 0.164783
• Sterimol/B1: 2.45905
• Sterimol/B2: 2.85359
• Sterimol/B3: 3.0011
• Sterimol/B4: 3.37759
• Sterimol/L: 8.12539

Surface and Volume Properties

• Accessible surface: 239.843
• Positive charged surface: 103.456
• Negative charged surface: 136.387
• Volume: 80.75
• Hydrophobic surface: 56.5308
• Hydrophilic surface: 183.3122

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