NCID-ZINC04802817

MMsINC code: MMs02407716

• Type: Neutral
• Formula: C₂₁H₂₁O₁₂+
• SMILES: [o+]1c2c(cc(OC3(OC(CO)C(O)C3O)CO)c1-c1cc(O)c(O)c(O)c1)c(O)cc(O)c2
• InChI: InChI=1/C21H20O12/c22-6-16-18(29)20(30)21(7-23,33-16)32-15-5-10-11(25)3-9(24)4-14(10)31-19(15)8-1-12(26)17(28)13(27)2-8/h1-5,16,18,20,22-23,29-30H,6-7H2,(H4-,24,25,26,27,28)/p+1/t16-,18+,20+,21+/m0/s1

Potential Energy
Epot(MMFF94)=220.615 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 465.387 g/mol
• logS: -3.27755
• SlogP: 0.0892
• Reactive groups: 0

Topological Properties

• Globularity: 0.191444
• Sterimol/B1: 2.98774
• Sterimol/B2: 4.68737
• Sterimol/B3: 6.50925
• Sterimol/B4: 8.49924
• Sterimol/L: 16.22

Surface and Volume Properties

• Accessible surface: 688.347
• Positive charged surface: 470.45
• Negative charged surface: 210.057
• Volume: 378.125
• Hydrophobic surface: 269.812
• Hydrophilic surface: 418.535

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0