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| SMILES: | O1C(CO)C(O)C(NC(=O)C(NC(OCc2ccccc2)=O)C)C(O)C1OC |
| InChI: | InChI=1/C18H26N2O8/c1-10(19-18(25)27-9-11-6-4-3-5-7-11)16(24)20-13-14(22)12(8-21)28-17(26-2)15(13)23/h3-7,10,12-15,17,21-23H,8-9H2,1-2H3,(H,19,25)(H,20,24)/t10-,12-,13+,14-,15+,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=83.6218 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.412 g/mol | logS: -1.81484 | SlogP: -0.8621 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0362062 | Sterimol/B1: 1.97497 | Sterimol/B2: 3.38217 | Sterimol/B3: 3.78905 | |||
| Sterimol/B4: 8.82428 | Sterimol/L: 20.8355 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 699.994 | Positive charged surface: 492.328 | Negative charged surface: 207.666 | Volume: 364.375 | |||
| Hydrophobic surface: 455.901 | Hydrophilic surface: 244.093 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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.