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| SMILES: | O(Cc1ccccc1)c1ccc(cc1)CC(NC(=O)C(NC(OC(C)(C)C)=O)CO)C(=O)NCC (=O)[O-] |
| InChI: | InChI=1/C26H33N3O8/c1-26(2,3)37-25(35)29-21(15-30)24(34)28-20(23(33)27-14-22(31)32)13-17-9-11-19(12-10-17)36-16-18-7-5-4-6-8-18/h4-12,20-21,30H,13-16H2,1-3H3,(H,27,33)(H,28,34)(H,29,35)(H,31,32)/p-1/t20-,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=87.8062 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 514.555 g/mol | logS: -4.8681 | SlogP: 0.31097 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0655612 | Sterimol/B1: 2.49463 | Sterimol/B2: 3.61477 | Sterimol/B3: 4.55182 | |||
| Sterimol/B4: 15.3416 | Sterimol/L: 19.6927 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 879.332 | Positive charged surface: 537.241 | Negative charged surface: 342.091 | Volume: 486.25 | |||
| Hydrophobic surface: 615.913 | Hydrophilic surface: 263.419 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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