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| SMILES: | O(C(C)(C)C)C(=O)NC(C(C)C)C(=O)N(C(Cc1ccccc1)C(=O)N(C(C(C)C)C (=O)[O-])C)C |
| InChI: | InChI=1/C26H41N3O6/c1-16(2)20(27-25(34)35-26(5,6)7)23(31)28(8)19(15-18-13-11-10-12-14-18)22(30)29(9)21(17(3)4)24(32)33/h10-14,16-17,19-21H,15H2,1-9H3,(H,27,34)(H,32,33)/p-1/t19-,20+,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=91.7902 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 490.621 g/mol | logS: -4.50188 | SlogP: 1.83827 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.156643 | Sterimol/B1: 3.68531 | Sterimol/B2: 3.97889 | Sterimol/B3: 5.23012 | |||
| Sterimol/B4: 9.44508 | Sterimol/L: 17.0887 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 772.8 | Positive charged surface: 516.647 | Negative charged surface: 256.153 | Volume: 502.625 | |||
| Hydrophobic surface: 551.862 | Hydrophilic surface: 220.938 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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: 0 | ||||
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