NCID-ZINC05809568

MMsINC code: MMs02499355

• Type: Neutral
• Formula: C₂₆H₂₈O₁₅
• SMILES: O1C(CO)C(O)C(O)C(OC2OCC(O)(CO)C2O)C1OC1=C(Oc2c(C1=O)c(O)cc(O)c2)c1ccc(O)cc1
• InChI: InChI=1/C26H28O15/c27-7-15-17(32)19(34)22(41-25-23(35)26(36,8-28)9-37-25)24(39-15)40-21-18(33)16-13(31)5-12(30)6-14(16)38-20(21)10-1-3-11(29)4-2-10/h1-6,15,17,19,22-25,27-32,34-36H,7-9H2/t15-,17+,19+,22+,23-,24-,25+,26-/m0/s1

Potential Energy
Epot(MMFF94)=226.306 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 580.495 g/mol
• logS: -2.82087
• SlogP: -1.9713
• Reactive groups: 1

Topological Properties

• Globularity: 0.115793
• Sterimol/B1: 2.72094
• Sterimol/B2: 4.62025
• Sterimol/B3: 6.10907
• Sterimol/B4: 8.89283
• Sterimol/L: 19.4704

Surface and Volume Properties

• Accessible surface: 764.705
• Positive charged surface: 557.505
• Negative charged surface: 207.2
• Volume: 479.125
• Hydrophobic surface: 388.743
• Hydrophilic surface: 375.962

Pharmacophoric Properties

• Hydrogen bond donors: 9
• 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