APOLLO-ZINC04255919

MMsINC code: MMs00057120

• Type: Ionized
• Formula: C₄H₆FO₂-
• SMILES: FC(C(=O)[O-])(C)C
• InChI: InChI=1/C4H7FO2/c1-4(2,5)3(6)7/h1-2H3,(H,6,7)/p-1

Potential Energy
Epot(MMFF94)=29.8489 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 105.088 g/mol
• logS: -0.82494
• SlogP: -0.0957
• Reactive groups: 0

Topological Properties

• Globularity: 0.295594
• Sterimol/B1: 2.53484
• Sterimol/B2: 2.5755
• Sterimol/B3: 3.34733
• Sterimol/B4: 4.63401
• Sterimol/L: 7.27291

Surface and Volume Properties

• Accessible surface: 251.197
• Positive charged surface: 124.614
• Negative charged surface: 126.583
• Volume: 90.75
• Hydrophobic surface: 106.137
• Hydrophilic surface: 145.06

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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