NCID-ZINC05641217

MMsINC code: MMs02482175

• Type: Neutral
• Formula: C₂₂H₂₉F₃O₅
• SMILES: FC(F)(F)C(OC1C2CC(OC(=O)C2=C)C(O)(CC\C=C(\CC\C=C(/C1)\C)/C)C)=O
• InChI: InChI=1/C22H29F3O5/c1-13-7-5-8-14(2)11-17(29-20(27)22(23,24)25)16-12-18(30-19(26)15(16)3)21(4,28)10-6-9-13/h8-9,16-18,28H,3,5-7,10-12H2,1-2,4H3/b13-9-,14-8+/t16-,17-,18-,21+/m1/s1

Potential Energy
Epot(MMFF94)=174.533 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 430.463 g/mol
• logS: -4.40508
• SlogP: 4.976
• Reactive groups: 0

Topological Properties

• Globularity: 0.281253
• Sterimol/B1: 3.10848
• Sterimol/B2: 4.23672
• Sterimol/B3: 5.29595
• Sterimol/B4: 7.05925
• Sterimol/L: 14.2689

Surface and Volume Properties

• Accessible surface: 595.879
• Positive charged surface: 314.949
• Negative charged surface: 280.93
• Volume: 385.875
• Hydrophobic surface: 341.615
• Hydrophilic surface: 254.264

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0