NCID-ZINC05439054

MMsINC code: MMs02462683

• Type: Neutral
• Formula: C₂₃H₂₈O₁₁
• SMILES: O1CC12C1OC3C=C(C)C(=O)C(OC(=O)C)C3(COC(=O)C)C2(C)C(OC(=O)C)C1OC(=O)C
• InChI: InChI=1/C23H28O11/c1-10-7-15-22(8-29-11(2)24,18(16(10)28)32-13(4)26)21(6)19(33-14(5)27)17(31-12(3)25)20(34-15)23(21)9-30-23/h7,15,17-20H,8-9H2,1-6H3/t15-,17-,18+,19+,20-,21-,22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=206.416 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 480.466 g/mol
• logS: -3.21641
• SlogP: 0.4163
• Reactive groups: 1

Topological Properties

• Globularity: 0.562289
• Sterimol/B1: 2.0526
• Sterimol/B2: 5.29833
• Sterimol/B3: 7.18445
• Sterimol/B4: 9.52032
• Sterimol/L: 13.2462

Surface and Volume Properties

• Accessible surface: 665.446
• Positive charged surface: 386.13
• Negative charged surface: 279.316
• Volume: 417.625
• Hydrophobic surface: 498.124
• Hydrophilic surface: 167.322

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 7
• 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: 1
• Oprea's lead like rule: 0