NCID-ZINC05665452

MMsINC code: MMs02485834

• 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)=126.643 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: 0.140663
• Sterimol/B1: 3.48557
• Sterimol/B2: 3.85653
• Sterimol/B3: 5.11154
• Sterimol/B4: 6.47962
• Sterimol/L: 16.1001

Surface and Volume Properties

• Accessible surface: 601.681
• Positive charged surface: 372.212
• Negative charged surface: 229.469
• Volume: 358.75
• Hydrophobic surface: 310.451
• Hydrophilic surface: 291.23

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