OAKWOOD-ZINC02573960

MMsINC code: MMs02546498

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

Potential Energy
Epot(MMFF94)=7.90763 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 90.053 g/mol
• logS: -0.47185
• SlogP: 0.6631
• Reactive groups: 0

Topological Properties

• Globularity: 4.42782e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09712
• Sterimol/B3: 2.95945
• Sterimol/B4: 3.54605
• Sterimol/L: 8.14415

Surface and Volume Properties

• Accessible surface: 226.661
• Positive charged surface: 100.69
• Negative charged surface: 125.971
• Volume: 72.5
• Hydrophobic surface: 84.9901
• Hydrophilic surface: 141.6709

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• 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