NCID-ZINC05665450

MMsINC code: MMs02485833

• Type: Neutral
• Formula: C₂₀H₂₆O₈
• SMILES: O1C2(CC(OC(=O)\C(=C\C)\C)C3C(OC(=O)C3=C)\C=C(/CO)\C1(O)CC2O)C
• InChI: InChI=1/C20H26O8/c1-5-10(2)17(23)27-14-7-19(4)15(22)8-20(25,28-19)12(9-21)6-13-16(14)11(3)18(24)26-13/h5-6,13-16,21-22,25H,3,7-9H2,1-2,4H3/b10-5+,12-6-/t13-,14-,15-,16+,19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=124.936 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.42 g/mol
• logS: -2.79642
• SlogP: 0.5131
• Reactive groups: 0

Topological Properties

• Globularity: 0.162879
• Sterimol/B1: 3.2252
• Sterimol/B2: 4.79991
• Sterimol/B3: 5.42804
• Sterimol/B4: 6.19822
• Sterimol/L: 15.4685

Surface and Volume Properties

• Accessible surface: 610.643
• Positive charged surface: 380.385
• Negative charged surface: 230.258
• Volume: 358
• Hydrophobic surface: 326.476
• Hydrophilic surface: 284.167

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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