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| SMILES: | O1C(CO)(C)C(O)CC1N1C=C(C(=O)NC(OCc2ccccc2)=O)C(=O)NC1=O |
| InChI: | InChI=1/C19H21N3O8/c1-19(10-23)13(24)7-14(30-19)22-8-12(15(25)20-17(22)27)16(26)21-18(28)29-9-11-5-3-2-4-6-11/h2-6,8,13-14,23-24H,7,9-10H2,1H3,(H,20,25,27)(H,21,26,28)/t13-,14+,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=68.5131 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.39 g/mol | logS: -3.01736 | SlogP: -0.0002 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0577158 | Sterimol/B1: 2.7958 | Sterimol/B2: 3.1523 | Sterimol/B3: 4.85394 | |||
| Sterimol/B4: 5.44454 | Sterimol/L: 20.4283 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 661.327 | Positive charged surface: 418.475 | Negative charged surface: 242.853 | Volume: 358.375 | |||
| Hydrophobic surface: 367.191 | Hydrophilic surface: 294.136 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.