OAKWOOD-ZINC02559538

MMsINC code: MMs02546172

• Type: Ionized
• Formula: C₅H₇F₂O₃-
• SMILES: FC(F)(C[O-])C(OCC)=O
• InChI: InChI=1/C5H7F2O3/c1-2-10-4(9)5(6,7)3-8/h2-3H2,1H3/q-1

Potential Energy
Epot(MMFF94)=47.8971 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 153.104 g/mol
• logS: -0.89824
• SlogP: 1.0352
• Reactive groups: 0

Topological Properties

• Globularity: 0.112665
• Sterimol/B1: 2.9157
• Sterimol/B2: 2.95543
• Sterimol/B3: 3.51299
• Sterimol/B4: 4.10396
• Sterimol/L: 10.4865

Surface and Volume Properties

• Accessible surface: 317.49
• Positive charged surface: 153.267
• Negative charged surface: 164.222
• Volume: 120.75
• Hydrophobic surface: 145.52
• Hydrophilic surface: 171.97

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 1
• 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