PUBCHEM-ZINC04098509

MMsINC code: MMs03091072

• Type: Neutral
• Formula: C₂₆H₂₈O₁₅
• SMILES: O1C(C(O)C(O)C(O)C1CO)c1c(O)c(c2OC(=CC(=O)c2c1O)c1cc(O)c(O)cc1)C1OCC(O)C(O)C1O
• InChI: InChI=1/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)15-19(34)14-10(30)4-12(7-1-2-8(28)9(29)3-7)40-24(14)16(20(15)35)25-22(37)17(32)11(31)6-39-25/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1

Potential Energy
Epot(MMFF94)=213.233 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 580.495 g/mol
• logS: -2.21299
• SlogP: -2.0149
• Reactive groups: 1

Topological Properties

• Globularity: 0.0938392
• Sterimol/B1: 2.60093
• Sterimol/B2: 4.04373
• Sterimol/B3: 5.50781
• Sterimol/B4: 10.4681
• Sterimol/L: 19.3224

Surface and Volume Properties

• Accessible surface: 793.09
• Positive charged surface: 554.2
• Negative charged surface: 238.89
• Volume: 471.125
• Hydrophobic surface: 328.085
• Hydrophilic surface: 465.005

Pharmacophoric Properties

• Hydrogen bond donors: 11
• Hydrogen bond acceptors: 14
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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