 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NC(CCC(=O)NC(CCCC([NH3+])C(=O)[O-])C(=O)[O-])C(=O)[O-])C ([NH3+])C |
| InChI: | InChI=1/C15H26N4O8/c1-7(16)12(21)19-10(15(26)27)5-6-11(20)18-9(14(24)25)4-2-3-8(17)13(22)23/h7-10H,2-6,16-17H2,1H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)/p-1/t7-,8+,9+,10-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=46.4781 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.385 g/mol | logS: -1.0547 | SlogP: -7.6029 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.161678 | Sterimol/B1: 3.62385 | Sterimol/B2: 3.99333 | Sterimol/B3: 7.18617 | |||
| Sterimol/B4: 7.58353 | Sterimol/L: 16.3423 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 671.411 | Positive charged surface: 416.157 | Negative charged surface: 255.254 | Volume: 345.625 | |||
| Hydrophobic surface: 225.795 | Hydrophilic surface: 445.616 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 6 | Basic groups: 2 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
