NCID-ZINC04538945

MMsINC code: MMs02390899

• Type: Neutral
• Formula: C₂₃H₃₁FO₆
• SMILES: FC1C2=CC(=O)CCC2(C2C(C3CCC(O)(C(=O)COC(=O)C)C3(CC2O)C)C1)C
• InChI: InChI=1/C23H31FO6/c1-12(25)30-11-19(28)23(29)7-5-15-14-9-17(24)16-8-13(26)4-6-21(16,2)20(14)18(27)10-22(15,23)3/h8,14-15,17-18,20,27,29H,4-7,9-11H2,1-3H3/t14-,15-,17-,18-,20+,21-,22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=166.291 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.493 g/mol
• logS: -3.36771
• SlogP: 2.7203
• Reactive groups: 1

Topological Properties

• Globularity: 0.091615
• Sterimol/B1: 2.78481
• Sterimol/B2: 2.80646
• Sterimol/B3: 4.6973
• Sterimol/B4: 7.23068
• Sterimol/L: 18.0404

Surface and Volume Properties

• Accessible surface: 619.731
• Positive charged surface: 393.799
• Negative charged surface: 225.932
• Volume: 386
• Hydrophobic surface: 397.85
• Hydrophilic surface: 221.881

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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