PUBCHEM-ZINC01888401

MMsINC code: MMs02828758

• Type: Neutral
• Formula: C₂₃H₁₆O₁₁
• SMILES: O1c2c(ccc(OCC(O)COc3cc4OC(=CC(=O)c4cc3)C(O)=O)c2)C(=O)C=C1C(O)=O
• InChI: InChI=1/C23H16O11/c24-11(9-31-12-1-3-14-16(25)7-20(22(27)28)33-18(14)5-12)10-32-13-2-4-15-17(26)8-21(23(29)30)34-19(15)6-13/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)

Potential Energy
Epot(MMFF94)=105.682 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 468.37 g/mol
• logS: -5.86054
• SlogP: 1.5925
• Reactive groups: 1

Topological Properties

• Globularity: 0.00595702
• Sterimol/B1: 2.35254
• Sterimol/B2: 3.48349
• Sterimol/B3: 3.53314
• Sterimol/B4: 5.63621
• Sterimol/L: 24.8267

Surface and Volume Properties

• Accessible surface: 727.368
• Positive charged surface: 397.52
• Negative charged surface: 329.848
• Volume: 386.875
• Hydrophobic surface: 380.627
• Hydrophilic surface: 346.741

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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