NCID-ZINC04963694

MMsINC code: MMs02420340

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=217.246 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: 0.150105
• Sterimol/B1: 3.32433
• Sterimol/B2: 5.07772
• Sterimol/B3: 5.56529
• Sterimol/B4: 5.70139
• Sterimol/L: 15.6442

Surface and Volume Properties

• Accessible surface: 619.066
• Positive charged surface: 397.765
• Negative charged surface: 221.301
• Volume: 403.75
• Hydrophobic surface: 338.022
• Hydrophilic surface: 281.044

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