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| SMILES: | O(C(C)C)C(=O)C(NC(=O)C(NC(=O)C1CCCCC1)C(C)C)Cc1ccccc1 |
| InChI: | InChI=1/C24H36N2O4/c1-16(2)21(26-22(27)19-13-9-6-10-14-19)23(28)25-20(24(29)30-17(3)4)15-18-11-7-5-8-12-18/h5,7-8,11-12,16-17,19-21H,6,9-10,13-15H2,1-4H3,(H,25,28)(H,26,27)/t20-,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=86.9834 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.562 g/mol | logS: -5.41291 | SlogP: 3.38657 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0680695 | Sterimol/B1: 2.88644 | Sterimol/B2: 3.32078 | Sterimol/B3: 4.32441 | |||
| Sterimol/B4: 11.2092 | Sterimol/L: 16.6292 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 733.509 | Positive charged surface: 513.24 | Negative charged surface: 220.269 | Volume: 427.25 | |||
| Hydrophobic surface: 602.264 | Hydrophilic surface: 131.245 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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.