SIAL-ZINC04544610

MMsINC code: MMs03921846

• Type: Neutral
• Formula: C₂₆H₂₀O₁₁
• SMILES: O1C(C(O)=O)C(O)C(O)C(O)C1Oc1cc2Oc3c(ccc(O)c3)C3(OC(=O)c4c3cccc4)c2cc1
• InChI: InChI=1/C26H20O11/c27-11-5-7-15-17(9-11)35-18-10-12(34-25-21(30)19(28)20(29)22(36-25)23(31)32)6-8-16(18)26(15)14-4-2-1-3-13(14)24(33)37-26/h1-10,19-22,25,27-30H,(H,31,32)/t19-,20+,21-,22-,25+,26-/m1/s1

Potential Energy
Epot(MMFF94)=166.608 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 508.435 g/mol
• logS: -5.22262
• SlogP: 1.5427
• Reactive groups: 0

Topological Properties

• Globularity: 0.125746
• Sterimol/B1: 2.45882
• Sterimol/B2: 3.26909
• Sterimol/B3: 6.95611
• Sterimol/B4: 9.44617
• Sterimol/L: 17.1343

Surface and Volume Properties

• Accessible surface: 729.662
• Positive charged surface: 413.636
• Negative charged surface: 316.026
• Volume: 422.75
• Hydrophobic surface: 414.8
• Hydrophilic surface: 314.862

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• 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