 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1N(C(C(=O)NCCCCCC(=O)[O-])C)C(=O)Nc2c1cccc2 |
| InChI: | InChI=1/C17H21N3O5/c1-11(15(23)18-10-6-2-3-9-14(21)22)20-16(24)12-7-4-5-8-13(12)19-17(20)25/h4-5,7-8,11H,2-3,6,9-10H2,1H3,(H,18,23)(H,19,25)(H,21,22)/p-1/t11-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=12.8867 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 346.363 g/mol | logS: -3.07521 | SlogP: 0.4893 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0455966 | Sterimol/B1: 2.01347 | Sterimol/B2: 2.5698 | Sterimol/B3: 4.39582 | |||
| Sterimol/B4: 6.94236 | Sterimol/L: 20.9192 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 617.651 | Positive charged surface: 375.529 | Negative charged surface: 242.121 | Volume: 319.75 | |||
| Hydrophobic surface: 382.48 | Hydrophilic surface: 235.171 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
