OAKWOOD-ZINC02573960

MMsINC code: MMs02546499

• Type: Ionized
• Formula: C₃H₂FO₂-
• SMILES: FC(C(=O)[O-])=C
• InChI: InChI=1/C3H3FO2/c1-2(4)3(5)6/h1H2,(H,5,6)/p-1

Potential Energy
Epot(MMFF94)=16.8407 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 89.045 g/mol
• logS: -0.7323
• SlogP: -0.6716
• Reactive groups: 0

Topological Properties

• Globularity: 2.75294e-08
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09704
• Sterimol/B3: 3.0687
• Sterimol/B4: 3.5413
• Sterimol/L: 7.76775

Surface and Volume Properties

• Accessible surface: 220.242
• Positive charged surface: 62.7034
• Negative charged surface: 157.539
• Volume: 70.25
• Hydrophobic surface: 85.8283
• Hydrophilic surface: 134.4137

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