NCID-ZINC04804011

MMsINC code: MMs02408331

• Type: Neutral
• Formula: C₂₁H₃₁F₃O₃
• SMILES: FC(F)(F)C(O)C1CC2(C(CC1=O)CCC1C3CCC(O)C3(CCC12)C)C
• InChI: InChI=1/C21H31F3O3/c1-19-8-7-15-12(14(19)5-6-17(19)26)4-3-11-9-16(25)13(10-20(11,15)2)18(27)21(22,23)24/h11-15,17-18,26-27H,3-10H2,1-2H3/t11-,12-,13+,14-,15-,17-,18-,19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=156.393 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.47 g/mol
• logS: -5.30162
• SlogP: 4.5283
• Reactive groups: 0

Topological Properties

• Globularity: 0.115865
• Sterimol/B1: 2.09621
• Sterimol/B2: 3.82706
• Sterimol/B3: 4.97732
• Sterimol/B4: 6.19751
• Sterimol/L: 14.3915

Surface and Volume Properties

• Accessible surface: 551.345
• Positive charged surface: 343.936
• Negative charged surface: 207.409
• Volume: 348.75
• Hydrophobic surface: 327.853
• Hydrophilic surface: 223.492

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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