NCID-ZINC04720700

MMsINC code: MMs02396575

• Type: Neutral
• Formula: C₂₃H₃₃F₃O₃
• SMILES: FC(F)(F)C(O)CC(=O)C1CCC2C3C(CCC12C)C1(C(CC(=O)CC1)CC3)C
• InChI: InChI=1/C23H33F3O3/c1-21-9-7-14(27)11-13(21)3-4-15-16-5-6-18(22(16,2)10-8-17(15)21)19(28)12-20(29)23(24,25)26/h13,15-18,20,29H,3-12H2,1-2H3/t13-,15-,16+,17-,18+,20-,21+,22+/m0/s1

Potential Energy
Epot(MMFF94)=150.789 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.508 g/mol
• logS: -6.85315
• SlogP: 5.5167
• Reactive groups: 1

Topological Properties

• Globularity: 0.116679
• Sterimol/B1: 2.73992
• Sterimol/B2: 2.7514
• Sterimol/B3: 5.47542
• Sterimol/B4: 6.24042
• Sterimol/L: 16.6692

Surface and Volume Properties

• Accessible surface: 598.971
• Positive charged surface: 359.196
• Negative charged surface: 239.775
• Volume: 379.875
• Hydrophobic surface: 382.419
• Hydrophilic surface: 216.552

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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