APOLLO-ZINC01583794

MMsINC code: MMs00049521

• Type: Ionized
• Formula: C₃H₂FO₃-
• SMILES: FCC(=O)C(=O)[O-]
• InChI: InChI=1/C3H3FO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)/p-1

Potential Energy
Epot(MMFF94)=26.342 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 105.044 g/mol
• logS: -0.50187
• SlogP: -1.7251
• Reactive groups: 1

Topological Properties

• Globularity: 0.0834559
• Sterimol/B1: 2.38162
• Sterimol/B2: 2.3818
• Sterimol/B3: 3.12753
• Sterimol/B4: 3.72601
• Sterimol/L: 8.06735

Surface and Volume Properties

• Accessible surface: 226.048
• Positive charged surface: 87.6389
• Negative charged surface: 138.409
• Volume: 74.875
• Hydrophobic surface: 37.3058
• Hydrophilic surface: 188.7422

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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