 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC1(CCC2C3C(C4(CC(C)C(=O)C=C4CC3)C)C(=O)CC12C)C(=O)COC(=O)C |
| InChI: | InChI=1/C24H32O6/c1-13-10-22(3)15(9-18(13)26)5-6-16-17-7-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22/h9,13,16-17,21,29H,5-8,10-12H2,1-4H3/t13-,16-,17-,21+,22-,23+,24-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=176.294 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.514 g/mol | logS: -3.6488 | SlogP: 2.8066 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.258049 | Sterimol/B1: 2.6107 | Sterimol/B2: 5.68057 | Sterimol/B3: 5.85818 | |||
| Sterimol/B4: 7.10854 | Sterimol/L: 13.5463 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 597.431 | Positive charged surface: 398.239 | Negative charged surface: 199.192 | Volume: 390.375 | |||
| Hydrophobic surface: 429.286 | Hydrophilic surface: 168.145 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | 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: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.