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| SMILES: | O(C(C)(C)C)C(=O)NC(C(O)c1ccc(cc1)CC(C)C)C(=O)[O-] |
| InChI: | InChI=1/C18H27NO5/c1-11(2)10-12-6-8-13(9-7-12)15(20)14(16(21)22)19-17(23)24-18(3,4)5/h6-9,11,14-15,20H,10H2,1-5H3,(H,19,23)(H,21,22)/p-1/t14-,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=35.1846 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 336.408 g/mol | logS: -4.66279 | SlogP: 1.65717 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.165915 | Sterimol/B1: 3.42967 | Sterimol/B2: 3.94627 | Sterimol/B3: 5.53406 | |||
| Sterimol/B4: 5.99447 | Sterimol/L: 14.1091 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 569.362 | Positive charged surface: 364.552 | Negative charged surface: 204.81 | Volume: 337.25 | |||
| Hydrophobic surface: 362.614 | Hydrophilic surface: 206.748 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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