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| SMILES: | O(C(C)(C)C)C(C(N)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)[O-])C |
| InChI: | InChI=1/C22H33N3O5/c1-14(30-22(2,3)4)18(23)19(26)24-16(13-15-9-6-5-7-10-15)20(27)25-12-8-11-17(25)21(28)29/h5-7,9-10,14,16-18H,8,11-13,23H2,1-4H3,(H,24,26)(H,28,29)/p-1/t14-,16-,17-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=113.251 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.514 g/mol | logS: -3.61057 | SlogP: -0.01433 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.17558 | Sterimol/B1: 4.14723 | Sterimol/B2: 4.45702 | Sterimol/B3: 5.76978 | |||
| Sterimol/B4: 8.03031 | Sterimol/L: 13.8014 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 657.753 | Positive charged surface: 419.936 | Negative charged surface: 237.817 | Volume: 416.125 | |||
| Hydrophobic surface: 455.778 | Hydrophilic surface: 201.975 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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 | ||||
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