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| SMILES: | O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NCC(OC)=O |
| InChI: | InChI=1/C23H35N3O6/c1-15(2)12-17(20(28)24-14-19(27)31-6)25-21(29)18(13-16-10-8-7-9-11-16)26-22(30)32-23(3,4)5/h7-11,15,17-18H,12-14H2,1-6H3,(H,24,28)(H,25,29)(H,26,30)/t17-,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=122.249 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 449.548 g/mol | logS: -4.96366 | SlogP: 1.94247 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0858307 | Sterimol/B1: 2.20586 | Sterimol/B2: 2.51473 | Sterimol/B3: 7.71243 | |||
| Sterimol/B4: 7.8876 | Sterimol/L: 20.9409 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 750.944 | Positive charged surface: 523.642 | Negative charged surface: 227.302 | Volume: 438.875 | |||
| Hydrophobic surface: 532.057 | Hydrophilic surface: 218.887 | |||||
| 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.