 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NC(CNC(=O)C1CCCCC1C(=O)[O-])C)C1CCCCC1C(=O)[O-] |
| InChI: | InChI=1/C19H30N2O6/c1-11(21-17(23)13-7-3-5-9-15(13)19(26)27)10-20-16(22)12-6-2-4-8-14(12)18(24)25/h11-15H,2-10H2,1H3,(H,20,22)(H,21,23)(H,24,25)(H,26,27)/p-2/t11-,12+,13+,14-,15-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=6.70808 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 380.441 g/mol | logS: -2.96703 | SlogP: -1.2801 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.125184 | Sterimol/B1: 2.40304 | Sterimol/B2: 3.97039 | Sterimol/B3: 4.40361 | |||
| Sterimol/B4: 8.64407 | Sterimol/L: 15.3159 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 595.534 | Positive charged surface: 404.456 | Negative charged surface: 191.078 | Volume: 359 | |||
| Hydrophobic surface: 408.637 | Hydrophilic surface: 186.897 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
