NCID-ZINC06004371

MMsINC code: MMs02515358

• Type: Neutral
• Formula: C₂₅H₂₈O₁₄
• SMILES: O1C(CO)C(O)C(O)C(O)C1Oc1c2c(OC3C(O)(c4cc(OC)c(OC)cc4OC3O)C2=O)cc(OC)c1
• InChI: InChI=1/C25H28O14/c1-33-9-4-14-17(15(5-9)38-24-20(29)19(28)18(27)16(8-26)39-24)21(30)25(32)10-6-12(34-2)13(35-3)7-11(10)37-23(31)22(25)36-14/h4-7,16,18-20,22-24,26-29,31-32H,8H2,1-3H3/t16-,18+,19+,20+,22+,23+,24-,25-/m0/s1

Potential Energy
Epot(MMFF94)=209.523 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 552.485 g/mol
• logS: -2.89535
• SlogP: -1.2551
• Reactive groups: 0

Topological Properties

• Globularity: 0.221129
• Sterimol/B1: 2.20693
• Sterimol/B2: 3.33817
• Sterimol/B3: 7.02721
• Sterimol/B4: 10.0616
• Sterimol/L: 15.9813

Surface and Volume Properties

• Accessible surface: 752.497
• Positive charged surface: 587.869
• Negative charged surface: 164.628
• Volume: 459.75
• Hydrophobic surface: 469.815
• Hydrophilic surface: 282.682

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 14
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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