NCID-ZINC05352314

MMsINC code: MMs02454279

• Type: Neutral
• Formula: C₂₈H₃₄O₁₁
• SMILES: O1CC23C4C1(C(OC)=O)C(O)C(O)C2C1(CC(=O)C(=O)C(=C1CC3OC(=O)C4OC(=O)\C=C(/C(C)C)\C)C)C
• InChI: InChI=1/C28H34O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24(20)34/h7,11,16,19-23,32-33H,8-10H2,1-6H3/b12-7-/t16-,19+,20-,21+,22+,23+,26+,27+,28-/m0/s1

Potential Energy
Epot(MMFF94)=317.721 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 546.569 g/mol
• logS: -4.81843
• SlogP: 0.5905
• Reactive groups: 1

Topological Properties

• Globularity: 0.21042
• Sterimol/B1: 3.55819
• Sterimol/B2: 4.44297
• Sterimol/B3: 6.12923
• Sterimol/B4: 10.0909
• Sterimol/L: 16.2318

Surface and Volume Properties

• Accessible surface: 717.807
• Positive charged surface: 458.519
• Negative charged surface: 259.287
• Volume: 472.625
• Hydrophobic surface: 439.33
• Hydrophilic surface: 278.477

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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