PUBCHEM-ZINC04098122

MMsINC code: MMs03090805

• Type: Neutral
• Formula: C₂₂H₂₆O₁₀
• SMILES: O1C(CO)C(O)C(O)C(O)C1Oc1cc(cc(O)c1OC)C1Oc2cc(O)ccc2CC1
• InChI: InChI=1/C22H26O10/c1-29-21-13(25)6-11(14-5-3-10-2-4-12(24)8-15(10)30-14)7-16(21)31-22-20(28)19(27)18(26)17(9-23)32-22/h2,4,6-8,14,17-20,22-28H,3,5,9H2,1H3/t14-,17+,18+,19-,20+,22+/m0/s1

Potential Energy
Epot(MMFF94)=145.732 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 450.44 g/mol
• logS: -2.32771
• SlogP: 0.44687
• Reactive groups: 0

Topological Properties

• Globularity: 0.125146
• Sterimol/B1: 2.25685
• Sterimol/B2: 2.82844
• Sterimol/B3: 5.84035
• Sterimol/B4: 9.95438
• Sterimol/L: 17.1336

Surface and Volume Properties

• Accessible surface: 705.496
• Positive charged surface: 520.702
• Negative charged surface: 184.794
• Volume: 393.625
• Hydrophobic surface: 429.439
• Hydrophilic surface: 276.057

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0