NCID-ZINC04430859

MMsINC code: MMs02388633

• Type: Neutral
• Formula: C₂₃H₃₂F₂O₃
• SMILES: FC(F)C(=O)CC(=O)C1CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C
• InChI: InChI=1/C23H32F2O3/c1-22-9-7-14(26)11-13(22)3-4-15-16-5-6-18(19(27)12-20(28)21(24)25)23(16,2)10-8-17(15)22/h3,14-18,21,26H,4-12H2,1-2H3/t14-,15-,16-,17-,18+,22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=139.489 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.502 g/mol
• logS: -5.90228
• SlogP: 5.1396
• Reactive groups: 1

Topological Properties

• Globularity: 0.0773354
• Sterimol/B1: 2.13502
• Sterimol/B2: 4.81684
• Sterimol/B3: 4.93416
• Sterimol/B4: 5.03907
• Sterimol/L: 18.1417

Surface and Volume Properties

• Accessible surface: 596.209
• Positive charged surface: 385.561
• Negative charged surface: 210.648
• Volume: 373.75
• Hydrophobic surface: 379.051
• Hydrophilic surface: 217.158

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