 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C(C)(C)C)C(=O)N1CCCC1C(=O)NCC1CCC(CC1)C(=O)NC(C(=O)[O-])C |
| InChI: | InChI=1/C21H35N3O6/c1-13(19(27)28)23-17(25)15-9-7-14(8-10-15)12-22-18(26)16-6-5-11-24(16)20(29)30-21(2,3)4/h13-16H,5-12H2,1-4H3,(H,22,26)(H,23,25)(H,27,28)/p-1/t13-,14-,15-,16-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=43.4213 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.518 g/mol | logS: -2.98532 | SlogP: 0.5631 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0480575 | Sterimol/B1: 3.7571 | Sterimol/B2: 3.83802 | Sterimol/B3: 4.6046 | |||
| Sterimol/B4: 6.44009 | Sterimol/L: 20.0625 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 755.864 | Positive charged surface: 538.406 | Negative charged surface: 217.458 | Volume: 415.5 | |||
| Hydrophobic surface: 529.004 | Hydrophilic surface: 226.86 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
