 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NC(C(=O)[O-])C)C(NC(=O)C)CCCCNC(=O)C |
| InChI: | InChI=1/C13H23N3O5/c1-8(13(20)21)15-12(19)11(16-10(3)18)6-4-5-7-14-9(2)17/h8,11H,4-7H2,1-3H3,(H,14,17)(H,15,19)(H,16,18)(H,20,21)/p-1/t8-,11+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=31.3678 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 300.335 g/mol | logS: -1.31178 | SlogP: -1.9479 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0659231 | Sterimol/B1: 2.26027 | Sterimol/B2: 2.58041 | Sterimol/B3: 5.07735 | |||
| Sterimol/B4: 8.4894 | Sterimol/L: 17.4579 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 589.858 | Positive charged surface: 375.043 | Negative charged surface: 214.815 | Volume: 289.875 | |||
| Hydrophobic surface: 351.364 | Hydrophilic surface: 238.494 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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 | ||||
|
