NCID-ZINC05892248

MMsINC code: MMs02510874

• Type: Neutral
• Formula: C₂₁H₂₈O₁₀
• SMILES: O1C2(C\C(=C(\OC)/CO)\C1=O)C1OC1C1(O)C3C(O)(C(OC3=O)C(OC)C12C)C(C)C
• InChI: InChI=1/C21H28O10/c1-8(2)20(25)11-17(24)30-14(20)12(28-5)18(3)19(13-15(29-13)21(11,18)26)6-9(16(23)31-19)10(7-22)27-4/h8,11-15,22,25-26H,6-7H2,1-5H3/b10-9+/t11-,12+,13+,14-,15-,18+,19+,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=200.471 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 440.445 g/mol
• logS: -2.07781
• SlogP: -0.9594
• Reactive groups: 1

Topological Properties

• Globularity: 0.124839
• Sterimol/B1: 3.75816
• Sterimol/B2: 4.7113
• Sterimol/B3: 4.73965
• Sterimol/B4: 5.55288
• Sterimol/L: 16.1475

Surface and Volume Properties

• Accessible surface: 615.082
• Positive charged surface: 435.628
• Negative charged surface: 179.455
• Volume: 380.5
• Hydrophobic surface: 358.464
• Hydrophilic surface: 256.618

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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