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| SMILES: | O1C(CO)C(O)C(O)C(NC(=O)CCCN2C(=O)c3c(cccc3)C2=O)C1OC |
| InChI: | InChI=1/C19H24N2O8/c1-28-19-14(16(25)15(24)12(9-22)29-19)20-13(23)7-4-8-21-17(26)10-5-2-3-6-11(10)18(21)27/h2-3,5-6,12,14-16,19,22,24-25H,4,7-9H2,1H3,(H,20,23)/t12-,14-,15-,16-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=81.206 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 408.407 g/mol | logS: -1.89822 | SlogP: -1.367 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0550055 | Sterimol/B1: 2.07611 | Sterimol/B2: 2.52634 | Sterimol/B3: 5.38349 | |||
| Sterimol/B4: 7.4082 | Sterimol/L: 19.8575 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 680.193 | Positive charged surface: 469.091 | Negative charged surface: 211.101 | Volume: 364.25 | |||
| Hydrophobic surface: 426.853 | Hydrophilic surface: 253.34 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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.