OAKWOOD-ZINC02559538

MMsINC code: MMs02546171

• Type: Neutral
• Formula: C₅H₈F₂O₃
• SMILES: FC(F)(C(OCC)=O)CO
• InChI: InChI=1/C5H8F2O3/c1-2-10-4(9)5(6,7)3-8/h8H,2-3H2,1H3

Potential Energy
Epot(MMFF94)=40.4626 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 154.112 g/mol
• logS: -0.82672
• SlogP: 0.597
• Reactive groups: 0

Topological Properties

• Globularity: 0.0882566
• Sterimol/B1: 2.57126
• Sterimol/B2: 3.10728
• Sterimol/B3: 3.17752
• Sterimol/B4: 3.31386
• Sterimol/L: 10.768

Surface and Volume Properties

• Accessible surface: 326.355
• Positive charged surface: 194.938
• Negative charged surface: 131.417
• Volume: 123.125
• Hydrophobic surface: 152.609
• Hydrophilic surface: 173.746

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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