PUBCHEM-ZINC05727806

MMsINC code: MMs03361082

• Type: Neutral
• Formula: C₂₄H₃₁FO₅
• SMILES: FC1C2=CC(=O)C=CC2(C2C(C3CC4OC(OC4(C(=O)CO)C3(CC2)C)(C)C)C1)C
• InChI: InChI=1/C24H31FO5/c1-21(2)29-20-11-16-14-10-18(25)17-9-13(27)5-7-22(17,3)15(14)6-8-23(16,4)24(20,30-21)19(28)12-26/h5,7,9,14-16,18,20,26H,6,8,10-12H2,1-4H3/t14-,15-,16-,18+,20-,22-,23+,24-/m1/s1

Potential Energy
Epot(MMFF94)=182.533 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.505 g/mol
• logS: -5.34825
• SlogP: 3.7238
• Reactive groups: 1

Topological Properties

• Globularity: 0.246821
• Sterimol/B1: 3.21979
• Sterimol/B2: 3.49678
• Sterimol/B3: 5.25357
• Sterimol/B4: 6.89807
• Sterimol/L: 13.7981

Surface and Volume Properties

• Accessible surface: 571.347
• Positive charged surface: 370.396
• Negative charged surface: 200.951
• Volume: 389
• Hydrophobic surface: 360.707
• Hydrophilic surface: 210.64

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• 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: 0
• Oprea's lead like rule: 1