NCID-ZINC04430861

MMsINC code: MMs02388643

• Type: Neutral
• Formula: C₂₃H₃₁F₃O₃
• SMILES: FC(F)(F)C(=O)CC(=O)C1CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C
• InChI: InChI=1/C23H31F3O3/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/h3,14-18,27H,4-12H2,1-2H3/t14-,15+,16-,17+,18+,21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=163.104 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.492 g/mol
• logS: -6.45716
• SlogP: 5.4368
• Reactive groups: 1

Topological Properties

• Globularity: 0.0988305
• Sterimol/B1: 2.31015
• Sterimol/B2: 4.73074
• Sterimol/B3: 5.08842
• Sterimol/B4: 5.18995
• Sterimol/L: 16.9657

Surface and Volume Properties

• Accessible surface: 595.858
• Positive charged surface: 356.402
• Negative charged surface: 239.456
• Volume: 375.125
• Hydrophobic surface: 357.332
• Hydrophilic surface: 238.526

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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