NCID-ZINC05664737

MMsINC code: MMs02485350

• Type: Neutral
• Formula: C₂₂H₂₈O₆
• SMILES: O1C2CC(=O)C3(C(C(O)C(=O)C45C3CCC(C4)C(=C)C5OC(=O)C)C2(C)C)C1
• InChI: InChI=1/C22H28O6/c1-10-12-5-6-13-21(8-12,19(10)28-11(2)23)18(26)16(25)17-20(3,4)15-7-14(24)22(13,17)9-27-15/h12-13,15-17,19,25H,1,5-9H2,2-4H3/t12-,13+,15-,16+,17+,19-,21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=137.498 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.46 g/mol
• logS: -2.74955
• SlogP: 1.8346
• Reactive groups: 0

Topological Properties

• Globularity: 0.275861
• Sterimol/B1: 2.41384
• Sterimol/B2: 3.56589
• Sterimol/B3: 5.54411
• Sterimol/B4: 8.52368
• Sterimol/L: 13.399

Surface and Volume Properties

• Accessible surface: 529.326
• Positive charged surface: 348.803
• Negative charged surface: 180.524
• Volume: 356.375
• Hydrophobic surface: 376.045
• Hydrophilic surface: 153.281

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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