NCID-ZINC06040679

MMsINC code: MMs02519009

• Type: Neutral
• Formula: C₂₈H₃₄O₁₂
• SMILES: O1CC23C4C1(C(OC)=O)C(O)C(O)C2C1(C(CC3OC(=O)C4OC(=O)C=C(C)C)C(C)=C(OC(=O)C)C(=O)C1)C
• InChI: InChI=1/C28H34O12/c1-11(2)7-17(31)40-20-22-27-10-37-28(22,25(35)36-6)23(33)18(32)21(27)26(5)9-15(30)19(38-13(4)29)12(3)14(26)8-16(27)39-24(20)34/h7,14,16,18,20-23,32-33H,8-10H2,1-6H3/t14-,16+,18+,20+,21+,22+,23-,26-,27+,28-/m0/s1

Potential Energy
Epot(MMFF94)=234.462 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 562.568 g/mol
• logS: -4.23278
• SlogP: 0.5221
• Reactive groups: 1

Topological Properties

• Globularity: 0.128353
• Sterimol/B1: 2.41263
• Sterimol/B2: 6.1077
• Sterimol/B3: 6.50478
• Sterimol/B4: 6.70719
• Sterimol/L: 18.9655

Surface and Volume Properties

• Accessible surface: 768.095
• Positive charged surface: 515.475
• Negative charged surface: 252.62
• Volume: 488.625
• Hydrophobic surface: 551.147
• Hydrophilic surface: 216.948

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0