NCID-ZINC01736843

MMsINC code: MMs02358108

• Type: Ionized
• Formula: C₅H₈FO₂-
• SMILES: FC(C(C)C)C(=O)[O-]
• InChI: InChI=1/C5H9FO2/c1-3(2)4(6)5(7)8/h3-4H,1-2H3,(H,7,8)/p-1/t4-/m1/s1

Potential Energy
Epot(MMFF94)=26.0709 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 119.115 g/mol
• logS: -0.90127
• SlogP: 0.1503
• Reactive groups: 0

Topological Properties

• Globularity: 0.24159
• Sterimol/B1: 2.13993
• Sterimol/B2: 2.79849
• Sterimol/B3: 3.2283
• Sterimol/B4: 4.71656
• Sterimol/L: 9.04199

Surface and Volume Properties

• Accessible surface: 278.817
• Positive charged surface: 151.717
• Negative charged surface: 127.1
• Volume: 109.125
• Hydrophobic surface: 133.071
• Hydrophilic surface: 145.746

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1