NCID-ZINC05809635

MMsINC code: MMs02499415

• Type: Ionized
• Formula: C₂₀H₁₈O₉-2
• SMILES: O1c2c(cc3OCOc3c2)C(C(C(=O)[O-])C1(O)C[O-])c1ccc(OC)cc1OC
• InChI: InChI=1/C20H19O9/c1-25-10-3-4-11(13(5-10)26-2)17-12-6-15-16(28-9-27-15)7-14(12)29-20(24,8-21)18(17)19(22)23/h3-7,17-18,24H,8-9H2,1-2H3,(H,22,23)/q-1/p-1/t17-,18+,20-/m0/s1

Potential Energy
Epot(MMFF94)=90.2518 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.355 g/mol
• logS: -3.05262
• SlogP: 0.442
• Reactive groups: 0

Topological Properties

• Globularity: 0.171905
• Sterimol/B1: 3.31208
• Sterimol/B2: 4.36725
• Sterimol/B3: 5.07586
• Sterimol/B4: 8.56725
• Sterimol/L: 14.1834

Surface and Volume Properties

• Accessible surface: 594.826
• Positive charged surface: 375.071
• Negative charged surface: 219.755
• Volume: 344.75
• Hydrophobic surface: 390.674
• Hydrophilic surface: 204.152

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• Acid groups: 3
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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