NCID-ZINC05353548

MMsINC code: MMs02454623

• Type: Neutral
• Formula: C₂₂H₂₆O₉
• SMILES: O1C2\C=C(\C3OC3C3OC3(CC(OC(=O)\C(=C\COC(=O)C)\C)C2C(=C)C1=O)C)/CO
• InChI: InChI=1/C22H26O9/c1-10(5-6-27-12(3)24)20(25)29-15-8-22(4)19(31-22)18-17(30-18)13(9-23)7-14-16(15)11(2)21(26)28-14/h5,7,14-19,23H,2,6,8-9H2,1,3-4H3/b10-5-,13-7-/t14-,15+,16+,17+,18+,19+,22+/m1/s1

Potential Energy
Epot(MMFF94)=150.097 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 434.441 g/mol
• logS: -3.32997
• SlogP: 0.7527
• Reactive groups: 1

Topological Properties

• Globularity: 0.587397
• Sterimol/B1: 2.34851
• Sterimol/B2: 2.74891
• Sterimol/B3: 8.59644
• Sterimol/B4: 8.7995
• Sterimol/L: 12.6762

Surface and Volume Properties

• Accessible surface: 616.079
• Positive charged surface: 363.174
• Negative charged surface: 252.905
• Volume: 393.25
• Hydrophobic surface: 371.995
• Hydrophilic surface: 244.084

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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