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| SMILES: | O(C(C)(C)C)C(=O)CC(NC(OC(C)(C)C)=O)C(=O)NC(Cc1ccccc1)C(=O)N |
| InChI: | InChI=1/C22H33N3O6/c1-21(2,3)30-17(26)13-16(25-20(29)31-22(4,5)6)19(28)24-15(18(23)27)12-14-10-8-7-9-11-14/h7-11,15-16H,12-13H2,1-6H3,(H2,23,27)(H,24,28)(H,25,29)/t15-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=105.257 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 435.521 g/mol | logS: -4.37378 | SlogP: 1.82427 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.195237 | Sterimol/B1: 4.28992 | Sterimol/B2: 4.77383 | Sterimol/B3: 6.5443 | |||
| Sterimol/B4: 9.0519 | Sterimol/L: 15.6895 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 743.95 | Positive charged surface: 488.89 | Negative charged surface: 255.06 | Volume: 423.625 | |||
| Hydrophobic surface: 486.32 | Hydrophilic surface: 257.63 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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 | ||||
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Ions/Tautomers related molecules: no related molecules available.