NCID-ZINC06005237

MMsINC code: MMs02515771

• Type: Neutral
• Formula: C₂₆H₃₀O₁₂
• SMILES: O1C(CO)C(O)C(O)C(O)C1Oc1c(OC)c2OC=C(C(=O)c2cc1OC)c1cc(OC)c(C)c(OC)c1
• InChI: InChI=1/C26H30O12/c1-11-15(32-2)6-12(7-16(11)33-3)14-10-36-23-13(19(14)28)8-17(34-4)24(25(23)35-5)38-26-22(31)21(30)20(29)18(9-27)37-26/h6-8,10,18,20-22,26-27,29-31H,9H2,1-5H3/t18-,20+,21+,22+,26+/m0/s1

Potential Energy
Epot(MMFF94)=208.263 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 534.514 g/mol
• logS: -4.0337
• SlogP: 0.82432
• Reactive groups: 1

Topological Properties

• Globularity: 0.108465
• Sterimol/B1: 4.86136
• Sterimol/B2: 5.37424
• Sterimol/B3: 5.63556
• Sterimol/B4: 5.70767
• Sterimol/L: 20.3459

Surface and Volume Properties

• Accessible surface: 823.394
• Positive charged surface: 663.533
• Negative charged surface: 159.862
• Volume: 472.25
• Hydrophobic surface: 626.405
• Hydrophilic surface: 196.989

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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