 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(C(O)C(CCCC(=O)C)C)C(CC1C1(OC(=O)CC1)C)C(=O)[O-] |
| InChI: | InChI=1/C18H28O7/c1-10(5-4-6-11(2)19)15(21)16-12(17(22)23)9-13(24-16)18(3)8-7-14(20)25-18/h10,12-13,15-16,21H,4-9H2,1-3H3,(H,22,23)/p-1/t10-,12-,13-,15-,16+,18+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=40.4663 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 355.407 g/mol | logS: -1.88964 | SlogP: 0.362 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.059836 | Sterimol/B1: 2.79799 | Sterimol/B2: 3.90655 | Sterimol/B3: 4.29839 | |||
| Sterimol/B4: 6.67635 | Sterimol/L: 18.8801 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 604.734 | Positive charged surface: 392.824 | Negative charged surface: 211.91 | Volume: 337.125 | |||
| Hydrophobic surface: 393.745 | Hydrophilic surface: 210.989 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
