NCID-ZINC06009842

MMsINC code: MMs02516560

• Type: Neutral
• Formula: C₂₅H₂₆O₁₃
• SMILES: O1C(CO)C(O)C(O)C(O)C1Oc1cc2OC3=C(c4cc(OC)c(OC)cc4OC3O)C(=O)c2cc1OC
• InChI: InChI=1/C25H26O13/c1-32-13-4-9-11(6-15(13)34-3)36-24(31)23-18(9)19(27)10-5-14(33-2)16(7-12(10)35-23)37-25-22(30)21(29)20(28)17(8-26)38-25/h4-7,17,20-22,24-26,28-31H,8H2,1-3H3/t17-,20+,21+,22-,24-,25+/m0/s1

Potential Energy
Epot(MMFF94)=191.997 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 534.47 g/mol
• logS: -3.99906
• SlogP: -0.4117
• Reactive groups: 1

Topological Properties

• Globularity: 0.05318
• Sterimol/B1: 2.27225
• Sterimol/B2: 3.82598
• Sterimol/B3: 5.18846
• Sterimol/B4: 10.1403
• Sterimol/L: 20.8537

Surface and Volume Properties

• Accessible surface: 789.56
• Positive charged surface: 611.695
• Negative charged surface: 177.865
• Volume: 449.5
• Hydrophobic surface: 500.698
• Hydrophilic surface: 288.862

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 12
• 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: 2
• Oprea's lead like rule: 0