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| SMILES: | O(Cc1ccccc1)C(=O)NC(CC(=O)N)C(=O)NC(C(O)C)C(OC)=O |
| InChI: | InChI=1/C17H23N3O7/c1-10(21)14(16(24)26-2)20-15(23)12(8-13(18)22)19-17(25)27-9-11-6-4-3-5-7-11/h3-7,10,12,14,21H,8-9H2,1-2H3,(H2,18,22)(H,19,25)(H,20,23)/t10-,12-,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=55.9545 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 381.385 g/mol | logS: -2.47372 | SlogP: -0.5382 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.047161 | Sterimol/B1: 2.51244 | Sterimol/B2: 2.52024 | Sterimol/B3: 4.66195 | |||
| Sterimol/B4: 8.37927 | Sterimol/L: 20.0091 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 674.236 | Positive charged surface: 452.09 | Negative charged surface: 222.146 | Volume: 346.375 | |||
| Hydrophobic surface: 414.98 | Hydrophilic surface: 259.256 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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.