PUBCHEM-ZINC01888401

MMsINC code: MMs02828759

• Type: Ionized
• Formula: C₂₃H₁₄O₁₁-2
• 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)/p-2

Potential Energy
Epot(MMFF94)=111.048 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 466.354 g/mol
• logS: -6.38144
• SlogP: -1.0769
• Reactive groups: 1

Topological Properties

• Globularity: 0.0233666
• Sterimol/B1: 2.91074
• Sterimol/B2: 3.23553
• Sterimol/B3: 4.17041
• Sterimol/B4: 6.70921
• Sterimol/L: 24.1629

Surface and Volume Properties

• Accessible surface: 725.854
• Positive charged surface: 342.602
• Negative charged surface: 383.252
• Volume: 385.25
• Hydrophobic surface: 403.832
• Hydrophilic surface: 322.022

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 4
• 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