NCID-ZINC05808879

MMsINC code: MMs02498872

• Type: Neutral
• Formula: C₁₇H₂₄O₁₀
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC1OC=C(C(OC)=O)C(CC=O)C1C=C
• InChI: InChI=1/C17H24O10/c1-3-8-9(4-5-18)10(15(23)24-2)7-25-16(8)27-17-14(22)13(21)12(20)11(6-19)26-17/h3,5,7-9,11-14,16-17,19-22H,1,4,6H2,2H3/t8-,9+,11-,12+,13+,14-,16+,17-/m0/s1

Potential Energy
Epot(MMFF94)=129.792 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.369 g/mol
• logS: -0.0731
• SlogP: -1.7765
• Reactive groups: 1

Topological Properties

• Globularity: 0.292807
• Sterimol/B1: 2.17634
• Sterimol/B2: 3.2791
• Sterimol/B3: 6.23096
• Sterimol/B4: 8.60917
• Sterimol/L: 13.0435

Surface and Volume Properties

• Accessible surface: 580.529
• Positive charged surface: 434.317
• Negative charged surface: 146.212
• Volume: 335.875
• Hydrophobic surface: 298.172
• Hydrophilic surface: 282.357

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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