NCID-ZINC04963696

MMsINC code: MMs02420342

• Type: Neutral
• Formula: C₂₃H₂₈O₁₁
• SMILES: O1CC23C4C1(C(OC)=O)C(O)C(O)C2C1(C(CC3OC(=O)C4OC(=O)C)C(C)C(=O)C(O)=C1)C
• InChI: InChI=1/C23H28O11/c1-8-10-5-12-22-7-32-23(20(30)31-4,17(22)15(19(29)34-12)33-9(2)24)18(28)14(27)16(22)21(10,3)6-11(25)13(8)26/h6,8,10,12,14-18,25,27-28H,5,7H2,1-4H3/t8-,10+,12-,14+,15+,16-,17-,18+,21+,22+,23-/m1/s1

Potential Energy
Epot(MMFF94)=214.861 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 480.466 g/mol
• logS: -2.55246
• SlogP: -0.5734
• Reactive groups: 1

Topological Properties

• Globularity: 0.108434
• Sterimol/B1: 2.78809
• Sterimol/B2: 3.41339
• Sterimol/B3: 4.49316
• Sterimol/B4: 6.97152
• Sterimol/L: 15.7223

Surface and Volume Properties

• Accessible surface: 614.541
• Positive charged surface: 397.314
• Negative charged surface: 217.226
• Volume: 402
• Hydrophobic surface: 328.541
• Hydrophilic surface: 286

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 11

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0