APOLLO-ZINC01583794

MMsINC code: MMs00049520

• Type: Neutral
• Formula: C₃H₃FO₃
• SMILES: FCC(=O)C(O)=O
• InChI: InChI=1/C3H3FO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)

Potential Energy
Epot(MMFF94)=17.2086 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 106.052 g/mol
• logS: -0.24142
• SlogP: -0.3904
• Reactive groups: 1

Topological Properties

• Globularity: 0.0515937
• Sterimol/B1: 2.37477
• Sterimol/B2: 2.37533
• Sterimol/B3: 2.92898
• Sterimol/B4: 3.71803
• Sterimol/L: 8.44481

Surface and Volume Properties

• Accessible surface: 235.557
• Positive charged surface: 116.712
• Negative charged surface: 118.845
• Volume: 77.75
• Hydrophobic surface: 37.9833
• Hydrophilic surface: 197.5737

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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