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| SMILES: | O(Cc1ccccc1)C(=O)NC(C(O)C)C(=O)NC(C(C)C)C(=O)NN |
| InChI: | InChI=1/C17H26N4O5/c1-10(2)13(16(24)21-18)19-15(23)14(11(3)22)20-17(25)26-9-12-7-5-4-6-8-12/h4-8,10-11,13-14,22H,9,18H2,1-3H3,(H,19,23)(H,20,25)(H,21,24)/t11-,13+,14+/m1/s1 |
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Potential Energy Epot(MMFF94)=98.7085 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 366.418 g/mol | logS: -2.89431 | SlogP: 0.0593 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0435495 | Sterimol/B1: 2.54882 | Sterimol/B2: 2.56337 | Sterimol/B3: 4.17655 | |||
| Sterimol/B4: 8.25072 | Sterimol/L: 19.735 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 649.523 | Positive charged surface: 415.086 | Negative charged surface: 234.437 | Volume: 346 | |||
| Hydrophobic surface: 381.379 | Hydrophilic surface: 268.144 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.