PUBCHEM-ZINC04098717

MMsINC code: MMs03091197

• Type: Neutral
• Formula: C₂₆H₃₀O₁₂
• SMILES: O1C(C(O)C(O)C(O)C1CO)c1c2OCC(c3cc4CC(Oc4cc3O)C(O)(C)C)C(=O)c2c(O)cc1O
• InChI: InChI=1/C26H30O12/c1-26(2,35)17-4-9-3-10(12(28)6-15(9)37-17)11-8-36-24-18(20(11)31)13(29)5-14(30)19(24)25-23(34)22(33)21(32)16(7-27)38-25/h3,5-6,11,16-17,21-23,25,27-30,32-35H,4,7-8H2,1-2H3/t11-,16-,17-,21-,22+,23-,25+/m1/s1

Potential Energy
Epot(MMFF94)=195.43 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 534.514 g/mol
• logS: -2.6481
• SlogP: -0.15293
• Reactive groups: 0

Topological Properties

• Globularity: 0.148394
• Sterimol/B1: 2.15178
• Sterimol/B2: 4.50121
• Sterimol/B3: 5.18464
• Sterimol/B4: 10.3916
• Sterimol/L: 17.2421

Surface and Volume Properties

• Accessible surface: 744.921
• Positive charged surface: 520.253
• Negative charged surface: 224.668
• Volume: 458
• Hydrophobic surface: 384.735
• Hydrophilic surface: 360.186

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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