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| SMILES: | O1c2cc(ccc2OC1)-c1cc2c(NC(=O)C3N(CCC3NC(=O)COCC(=O)[O-])C2=O )cc1 |
| InChI: | InChI=1/C23H21N3O8/c27-19(9-32-10-20(28)29)24-16-5-6-26-21(16)22(30)25-15-3-1-12(7-14(15)23(26)31)13-2-4-17-18(8-13)34-11-33-17/h1-4,7-8,16,21H,5-6,9-11H2,(H,24,27)(H,25,30)(H,28,29)/p-1/t16-,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=122.155 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 466.426 g/mol | logS: -5.07954 | SlogP: -0.4998 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.11247 | Sterimol/B1: 2.92653 | Sterimol/B2: 4.01616 | Sterimol/B3: 6.31489 | |||
| Sterimol/B4: 7.84687 | Sterimol/L: 18.5254 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 722.323 | Positive charged surface: 438.866 | Negative charged surface: 279.146 | Volume: 400.375 | |||
| Hydrophobic surface: 441.932 | Hydrophilic surface: 280.391 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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