PUBCHEM-ZINC05386061

MMsINC code: MMs03254839

• Type: Tautomer
• Formula: C₂₄H₂₆O₁₂
• SMILES: O1C(CO)C(O)C(O)C(O)C1Oc1c(C)c(O)c2c(OC3=CC(=O)/C(=C(/O)\C)/C(=O)C23C)c1C(=O)C
• InChI: InChI=1/C24H26O12/c1-7-16(29)15-21(35-12-5-10(28)13(8(2)26)22(33)24(12,15)4)14(9(3)27)20(7)36-23-19(32)18(31)17(30)11(6-25)34-23/h5,11,17-19,23,25-26,29-32H,6H2,1-4H3/b13-8+/t11-,17+,18+,19+,23+,24+/m0/s1

Potential Energy
Epot(MMFF94)=194.295 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 506.46 g/mol
• logS: -3.11865
• SlogP: -0.40028
• Reactive groups: 1

Topological Properties

• Globularity: 0.191418
• Sterimol/B1: 2.28607
• Sterimol/B2: 3.18947
• Sterimol/B3: 7.50786
• Sterimol/B4: 8.47392
• Sterimol/L: 17.2203

Surface and Volume Properties

• Accessible surface: 710.482
• Positive charged surface: 463.652
• Negative charged surface: 246.83
• Volume: 431
• Hydrophobic surface: 414.134
• Hydrophilic surface: 296.348

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0