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| SMILES: | O(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)NCC(=O)NCC(=O)[O-] |
| InChI: | InChI=1/C17H23N3O6/c1-11(2)15(16(24)19-8-13(21)18-9-14(22)23)20-17(25)26-10-12-6-4-3-5-7-12/h3-7,11,15H,8-10H2,1-2H3,(H,18,21)(H,19,24)(H,20,25)(H,22,23)/p-1/t15-/m1/s1 |
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Potential Energy Epot(MMFF94)=37.2785 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 364.378 g/mol | logS: -2.94001 | SlogP: -0.8139 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0518856 | Sterimol/B1: 2.07774 | Sterimol/B2: 3.46684 | Sterimol/B3: 5.47754 | |||
| Sterimol/B4: 7.36913 | Sterimol/L: 21.2668 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 666.087 | Positive charged surface: 402.262 | Negative charged surface: 263.825 | Volume: 341.5 | |||
| Hydrophobic surface: 400.899 | Hydrophilic surface: 265.188 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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: 0 | Oprea's lead like rule: 1 | ||||
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