NCID-ZINC05812035

MMsINC code: MMs02501261

• Type: Neutral
• Formula: C₂₁H₂₄O₁₀
• SMILES: O1C(CO)C(O)C(O)C(O)C1Oc1c2c(C(=O)C3OC3(CC=C(C)C)C2=O)c(O)cc1
• InChI: InChI=1/C21H24O10/c1-8(2)5-6-21-18(28)13-10(4-3-9(23)12(13)15(25)19(21)31-21)29-20-17(27)16(26)14(24)11(7-22)30-20/h3-5,11,14,16-17,19-20,22-24,26-27H,6-7H2,1-2H3/t11-,14+,16+,17+,19+,20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=165.831 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 436.413 g/mol
• logS: -2.8379
• SlogP: -0.5562
• Reactive groups: 1

Topological Properties

• Globularity: 0.101649
• Sterimol/B1: 2.50846
• Sterimol/B2: 3.64682
• Sterimol/B3: 5.0653
• Sterimol/B4: 9.24545
• Sterimol/L: 14.9112

Surface and Volume Properties

• Accessible surface: 651.772
• Positive charged surface: 449.423
• Negative charged surface: 202.349
• Volume: 379.5
• Hydrophobic surface: 381.987
• Hydrophilic surface: 269.785

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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