 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C(=O)CCC(=O)[O-])C1C2C(C3CCC(C(=O)C)C3(C1)C)CCC1=CC(=O)CCC 12C |
| InChI: | InChI=1/C25H34O6/c1-14(26)18-6-7-19-17-5-4-15-12-16(27)10-11-24(15,2)23(17)20(13-25(18,19)3)31-22(30)9-8-21(28)29/h12,17-20,23H,4-11,13H2,1-3H3,(H,28,29)/p-1/t17-,18-,19-,20+,23+,24-,25-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=75.493 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 429.533 g/mol | logS: -4.67488 | SlogP: 2.7753 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.156779 | Sterimol/B1: 2.68902 | Sterimol/B2: 2.70474 | Sterimol/B3: 5.42426 | |||
| Sterimol/B4: 10.3096 | Sterimol/L: 14.4005 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 648.249 | Positive charged surface: 402.401 | Negative charged surface: 245.848 | Volume: 418.625 | |||
| Hydrophobic surface: 432.035 | Hydrophilic surface: 216.214 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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 | ||||
|
