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| SMILES: | O1CCCC1CNC(=O)C(NC(OC(C)(C)C)=O)C(OCc1ccccc1)C |
| InChI: | InChI=1/C21H32N2O5/c1-15(27-14-16-9-6-5-7-10-16)18(23-20(25)28-21(2,3)4)19(24)22-13-17-11-8-12-26-17/h5-7,9-10,15,17-18H,8,11-14H2,1-4H3,(H,22,24)(H,23,25)/t15-,17-,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=78.7587 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 392.496 g/mol | logS: -3.9269 | SlogP: 3.0466 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.181864 | Sterimol/B1: 2.21373 | Sterimol/B2: 7.02986 | Sterimol/B3: 7.10114 | |||
| Sterimol/B4: 8.85835 | Sterimol/L: 15.7909 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 730.773 | Positive charged surface: 508.963 | Negative charged surface: 221.81 | Volume: 394.25 | |||
| Hydrophobic surface: 583.924 | Hydrophilic surface: 146.849 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.