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| SMILES: | O(Cc1ccccc1)C(=O)NC(CC(OC)=O)C(=O)NCC(=O)NCC(=O)[O-] |
| InChI: | InChI=1/C17H21N3O8/c1-27-15(24)7-12(16(25)19-8-13(21)18-9-14(22)23)20-17(26)28-10-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,18,21)(H,19,25)(H,20,26)(H,22,23)/p-1/t12-/m1/s1 |
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Potential Energy Epot(MMFF94)=29.2298 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 394.36 g/mol | logS: -2.49935 | SlogP: -1.9068 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0696396 | Sterimol/B1: 2.37931 | Sterimol/B2: 3.25426 | Sterimol/B3: 5.2621 | |||
| Sterimol/B4: 8.21596 | Sterimol/L: 21.2747 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 691.626 | Positive charged surface: 425.771 | Negative charged surface: 265.855 | Volume: 349.625 | |||
| Hydrophobic surface: 422.449 | Hydrophilic surface: 269.177 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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