NCID-ZINC05463039

MMsINC code: MMs02464360

• Type: Neutral
• Formula: C₂₂H₃₂O₉
• SMILES: O1C2C1(C)C(O)C1OC(=O)C(C1C(OC(=O)C(CC)C)C(OC(=O)C)C(CC2O)C)=C
• InChI: InChI=1/C22H32O9/c1-7-9(2)20(26)29-16-14-11(4)21(27)30-17(14)18(25)22(6)19(31-22)13(24)8-10(3)15(16)28-12(5)23/h9-10,13-19,24-25H,4,7-8H2,1-3,5-6H3/t9-,10+,13-,14-,15+,16-,17+,18+,19+,22-/m1/s1

Potential Energy
Epot(MMFF94)=161.794 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 440.489 g/mol
• logS: -3.12743
• SlogP: 0.8929
• Reactive groups: 1

Topological Properties

• Globularity: 0.181634
• Sterimol/B1: 4.65886
• Sterimol/B2: 4.7739
• Sterimol/B3: 4.955
• Sterimol/B4: 7.64569
• Sterimol/L: 15.3206

Surface and Volume Properties

• Accessible surface: 624.558
• Positive charged surface: 379.754
• Negative charged surface: 244.804
• Volume: 404.875
• Hydrophobic surface: 374.491
• Hydrophilic surface: 250.067

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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