 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C(=O)C(NC(OCc1ccccc1)=O)CCCCNC(OC(C)(C)C)=O)c1ccc([N+](=O) [O-])cc1 |
| InChI: | InChI=1/C25H31N3O8/c1-25(2,3)36-23(30)26-16-8-7-11-21(27-24(31)34-17-18-9-5-4-6-10-18)22(29)35-20-14-12-19(13-15-20)28(32)33/h4-6,9-10,12-15,21H,7-8,11,16-17H2,1-3H3,(H,26,30)(H,27,31)/t21-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=85.8064 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 501.536 g/mol | logS: -6.37489 | SlogP: 4.7566 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0413236 | Sterimol/B1: 2.46197 | Sterimol/B2: 5.08707 | Sterimol/B3: 7.03836 | |||
| Sterimol/B4: 10.641 | Sterimol/L: 22.0686 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 887.722 | Positive charged surface: 524.403 | Negative charged surface: 363.319 | Volume: 472.625 | |||
| Hydrophobic surface: 624.869 | Hydrophilic surface: 262.853 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules: no related molecules available.