 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NC(Cc1ccccc1)C(=O)[O-])C(NC(=O)Nc1c2c(ccc1)cccc2)C |
| InChI: | InChI=1/C23H23N3O4/c1-15(21(27)25-20(22(28)29)14-16-8-3-2-4-9-16)24-23(30)26-19-13-7-11-17-10-5-6-12-18(17)19/h2-13,15,20H,14H2,1H3,(H,25,27)(H,28,29)(H2,24,26,30)/p-1/t15-,20-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=71.639 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.446 g/mol | logS: -5.89151 | SlogP: 1.82717 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0721518 | Sterimol/B1: 2.1689 | Sterimol/B2: 2.55525 | Sterimol/B3: 5.26857 | |||
| Sterimol/B4: 9.14398 | Sterimol/L: 18.2233 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 679.132 | Positive charged surface: 368.589 | Negative charged surface: 301.567 | Volume: 389 | |||
| Hydrophobic surface: 514.049 | Hydrophilic surface: 165.083 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | 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 | ||||
|
