NCID-ZINC05353545

MMsINC code: MMs02454622

• 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)=106.532 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: 0.107908
• Sterimol/B1: 2.08164
• Sterimol/B2: 2.84237
• Sterimol/B3: 5.20405
• Sterimol/B4: 9.69462
• Sterimol/L: 15.8778

Surface and Volume Properties

• Accessible surface: 629.125
• Positive charged surface: 391.901
• Negative charged surface: 237.224
• Volume: 395.5
• Hydrophobic surface: 387.09
• Hydrophilic surface: 242.035

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