NCID-ZINC05352323

MMsINC code: MMs02454282

• Type: Neutral
• Formula: C₂₈H₃₄O₁₂
• SMILES: O1CC23C4C1(C(OC)=O)C(O)C(O)C2C1(CC(=O)C(=O)C(=C1CC3OC(=O)C4OC(=O)C(=C(C)C)C(O)C)C)C
• InChI: InChI=1/C28H34O12/c1-10(2)16(12(4)29)23(34)40-19-21-27-9-38-28(21,25(36)37-6)22(33)18(32)20(27)26(5)8-14(30)17(31)11(3)13(26)7-15(27)39-24(19)35/h12,15,18-22,29,32-33H,7-9H2,1-6H3/t12-,15-,18-,19+,20-,21-,22-,26-,27-,28+/m1/s1

Potential Energy
Epot(MMFF94)=240.689 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 562.568 g/mol
• logS: -3.92225
• SlogP: -0.2946
• Reactive groups: 1

Topological Properties

• Globularity: 0.209159
• Sterimol/B1: 4.17179
• Sterimol/B2: 5.52631
• Sterimol/B3: 6.08012
• Sterimol/B4: 6.89514
• Sterimol/L: 15.6792

Surface and Volume Properties

• Accessible surface: 685.069
• Positive charged surface: 435.359
• Negative charged surface: 249.71
• Volume: 488
• Hydrophobic surface: 416.272
• Hydrophilic surface: 268.797

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 9
• 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