NCID-ZINC01736841

MMsINC code: MMs02358104

• Type: Ionized
• Formula: C₃H₄FO₂-
• SMILES: FC(C(=O)[O-])C
• InChI: InChI=1/C3H5FO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)/p-1/t2-/m1/s1

Potential Energy
Epot(MMFF94)=21.6475 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 91.061 g/mol
• logS: -0.49773
• SlogP: -0.4858
• Reactive groups: 0

Topological Properties

• Globularity: 0.197904
• Sterimol/B1: 2.35888
• Sterimol/B2: 2.60752
• Sterimol/B3: 3.02672
• Sterimol/B4: 3.22051
• Sterimol/L: 7.79446

Surface and Volume Properties

• Accessible surface: 228.385
• Positive charged surface: 105.359
• Negative charged surface: 123.026
• Volume: 74.625
• Hydrophobic surface: 84.0243
• Hydrophilic surface: 144.3607

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