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| SMILES: | O(C(C)(C)C)c1ccc(cc1)CC(NC(OC(C)(C)C)=O)C(=O)NC(C(=O)[O-])C |
| InChI: | InChI=1/C21H32N2O6/c1-13(18(25)26)22-17(24)16(23-19(27)29-21(5,6)7)12-14-8-10-15(11-9-14)28-20(2,3)4/h8-11,13,16H,12H2,1-7H3,(H,22,24)(H,23,27)(H,25,26)/p-1/t13-,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=74.1942 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.487 g/mol | logS: -4.43901 | SlogP: 1.55427 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0729065 | Sterimol/B1: 2.77809 | Sterimol/B2: 4.25802 | Sterimol/B3: 4.6153 | |||
| Sterimol/B4: 8.30263 | Sterimol/L: 18.1424 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 708.097 | Positive charged surface: 456.739 | Negative charged surface: 251.358 | Volume: 408.875 | |||
| Hydrophobic surface: 454.437 | Hydrophilic surface: 253.66 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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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