NCID-ZINC06020232

MMsINC code: MMs02518361

• Type: Neutral
• Formula: C₂₂H₃₄O₇
• SMILES: O1C2C(CC3OC(CCC3(O)C)C(O)(CCCC(C)C2OC(=O)C)C)C(=C)C1=O
• InChI: InChI=1/C22H34O7/c1-12-7-6-9-21(4,25)16-8-10-22(5,26)17(28-16)11-15-13(2)20(24)29-19(15)18(12)27-14(3)23/h12,15-19,25-26H,2,6-11H2,1,3-5H3/t12-,15-,16+,17+,18+,19+,21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=181.53 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.507 g/mol
• logS: -3.1292
• SlogP: 2.2756
• Reactive groups: 0

Topological Properties

• Globularity: 0.347377
• Sterimol/B1: 2.53843
• Sterimol/B2: 3.7521
• Sterimol/B3: 5.82073
• Sterimol/B4: 8.95893
• Sterimol/L: 13.5855

Surface and Volume Properties

• Accessible surface: 589.92
• Positive charged surface: 394.484
• Negative charged surface: 195.436
• Volume: 392.75
• Hydrophobic surface: 381.217
• Hydrophilic surface: 208.703

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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