NCID-ZINC05892245

MMsINC code: MMs02510873

• 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)=713.473 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: 0.195595
• Sterimol/B1: 2.3422
• Sterimol/B2: 4.37939
• Sterimol/B3: 5.40404
• Sterimol/B4: 6.74927
• Sterimol/L: 14.7555

Surface and Volume Properties

• Accessible surface: 594.053
• Positive charged surface: 421.924
• Negative charged surface: 172.129
• Volume: 372
• Hydrophobic surface: 331.961
• Hydrophilic surface: 262.092

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