NCID-ZINC05891770

MMsINC code: MMs02510773

• Type: Neutral
• Formula: C₂₄H₃₄O₉
• SMILES: O1C2C(O)(C3C(C(OC(=O)C)C2OC(=O)C)C(CCC3OC(=O)C)(C)C)C(=O)CC1(C=C)C
• InChI: InChI=1/C24H34O9/c1-8-23(7)11-16(28)24(29)17-15(30-12(2)25)9-10-22(5,6)18(17)19(31-13(3)26)20(21(24)33-23)32-14(4)27/h8,15,17-21,29H,1,9-11H2,2-7H3/t15-,17-,18+,19-,20-,21-,23-,24-/m1/s1

Potential Energy
Epot(MMFF94)=140.045 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 466.527 g/mol
• logS: -4.04887
• SlogP: 1.8813
• Reactive groups: 0

Topological Properties

• Globularity: 0.392981
• Sterimol/B1: 1.98262
• Sterimol/B2: 2.67551
• Sterimol/B3: 7.78048
• Sterimol/B4: 9.96578
• Sterimol/L: 13.1264

Surface and Volume Properties

• Accessible surface: 643.317
• Positive charged surface: 400.231
• Negative charged surface: 243.086
• Volume: 432.125
• Hydrophobic surface: 463.733
• Hydrophilic surface: 179.584

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• 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: 0