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| SMILES: | O(C)c1cc(ccc1O)C1C2C(=NNC2=O)CC(O)(C)C1C(OCC=C)=O |
| InChI: | InChI=1/C19H22N2O6/c1-4-7-27-18(24)16-14(10-5-6-12(22)13(8-10)26-3)15-11(9-19(16,2)25)20-21-17(15)23/h4-6,8,14-16,22,25H,1,7,9H2,2-3H3,(H,21,23)/t14-,15-,16+,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=178.462 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 374.393 g/mol | logS: -2.41514 | SlogP: 1.0865 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.23683 | Sterimol/B1: 2.26491 | Sterimol/B2: 2.39139 | Sterimol/B3: 6.80187 | |||
| Sterimol/B4: 9.50404 | Sterimol/L: 14.5597 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 580.401 | Positive charged surface: 393.318 | Negative charged surface: 187.083 | Volume: 335.625 | |||
| Hydrophobic surface: 315.18 | Hydrophilic surface: 265.221 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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