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| SMILES: | O(C(C)(C)C)C(=O)N1CCC(CC1)(C(=O)NC(C(CC)C)C(=O)[O-])c1ccccc1 |
| InChI: | InChI=1/C23H34N2O5/c1-6-16(2)18(19(26)27)24-20(28)23(17-10-8-7-9-11-17)12-14-25(15-13-23)21(29)30-22(3,4)5/h7-11,16,18H,6,12-15H2,1-5H3,(H,24,28)(H,26,27)/p-1/t16-,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=59.427 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.526 g/mol | logS: -4.52127 | SlogP: 2.2361 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.130923 | Sterimol/B1: 2.11193 | Sterimol/B2: 2.91355 | Sterimol/B3: 4.44858 | |||
| Sterimol/B4: 12.0087 | Sterimol/L: 16.4421 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 698.17 | Positive charged surface: 447.923 | Negative charged surface: 250.247 | Volume: 423.5 | |||
| Hydrophobic surface: 505.864 | Hydrophilic surface: 192.306 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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