PUBCHEM-ZINC03960619

MMsINC code: MMs03085943

• Type: Neutral
• Formula: C₂₄H₂₈O₁₁
• SMILES: O1C(CO)C(O)C(O)C(O)C1Oc1c(C)c(O)c2c(OC(CC2=O)c2cc(OC)ccc2O)c1C
• InChI: InChI=1/C24H28O11/c1-9-18(28)17-14(27)7-15(12-6-11(32-3)4-5-13(12)26)33-23(17)10(2)22(9)35-24-21(31)20(30)19(29)16(8-25)34-24/h4-6,15-16,19-21,24-26,28-31H,7-8H2,1-3H3/t15-,16+,19+,20-,21+,24-/m0/s1

Potential Energy
Epot(MMFF94)=160.072 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 492.477 g/mol
• logS: -2.59868
• SlogP: 0.70394
• Reactive groups: 0

Topological Properties

• Globularity: 0.0832888
• Sterimol/B1: 2.09712
• Sterimol/B2: 3.83399
• Sterimol/B3: 6.18777
• Sterimol/B4: 7.47565
• Sterimol/L: 18.5753

Surface and Volume Properties

• Accessible surface: 730.574
• Positive charged surface: 517.285
• Negative charged surface: 213.289
• Volume: 429.875
• Hydrophobic surface: 447.695
• Hydrophilic surface: 282.879

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 11
• 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