NCID-ZINC05812924

MMsINC code: MMs02501864

• Type: Neutral
• Formula: C₂₃H₂₄O₁₂
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC1=C(Oc2c(C1=O)c(O)c(OC)c(O)c2)c1ccc(OC)cc1
• InChI: InChI=1/C23H24O12/c1-31-10-5-3-9(4-6-10)20-22(35-23-19(30)18(29)15(26)13(8-24)34-23)17(28)14-12(33-20)7-11(25)21(32-2)16(14)27/h3-7,13,15,18-19,23-27,29-30H,8H2,1-2H3/t13-,15+,18+,19-,23-/m0/s1

Potential Energy
Epot(MMFF94)=190.623 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 492.433 g/mol
• logS: -3.37381
• SlogP: -0.1246
• Reactive groups: 1

Topological Properties

• Globularity: 0.0617905
• Sterimol/B1: 2.35635
• Sterimol/B2: 2.9969
• Sterimol/B3: 4.11142
• Sterimol/B4: 9.71359
• Sterimol/L: 18.0985

Surface and Volume Properties

• Accessible surface: 691.15
• Positive charged surface: 536.074
• Negative charged surface: 155.076
• Volume: 414.625
• Hydrophobic surface: 447.333
• Hydrophilic surface: 243.817

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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