 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Oc1ccc(cc1)CCC(=O)NNC(=O)C1C2CC(C=C2)C1C(=O)[O-] |
| InChI: | InChI=1/C18H20N2O5/c21-13-6-1-10(2-7-13)3-8-14(22)19-20-17(23)15-11-4-5-12(9-11)16(15)18(24)25/h1-2,4-7,11-12,15-16,21H,3,8-9H2,(H,19,22)(H,20,23)(H,24,25)/p-1/t11-,12+,15-,16+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=60.5494 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 343.359 g/mol | logS: -1.99787 | SlogP: -0.33963 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0484671 | Sterimol/B1: 3.32422 | Sterimol/B2: 3.62835 | Sterimol/B3: 4.13905 | |||
| Sterimol/B4: 5.16252 | Sterimol/L: 18.744 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 593.254 | Positive charged surface: 360.758 | Negative charged surface: 232.496 | Volume: 312.375 | |||
| Hydrophobic surface: 366.343 | Hydrophilic surface: 226.911 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
