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| SMILES: | O1C(CO)C(O)C(O)C([NH3+])C1OC(CC=C(C)C)C1=CC(=O)c2c(C1=O)c(O) ccc2O |
| InChI: | InChI=1/C22H27NO9/c1-9(2)3-6-14(31-22-18(23)21(30)20(29)15(8-24)32-22)10-7-13(27)16-11(25)4-5-12(26)17(16)19(10)28/h3-5,7,14-15,18,20-22,24-26,29-30H,6,8,23H2,1-2H3/p+1/t14-,15+,18-,20-,21+,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=72.8563 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 450.464 g/mol | logS: -2.66165 | SlogP: -0.8058 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.221515 | Sterimol/B1: 2.55892 | Sterimol/B2: 4.49472 | Sterimol/B3: 4.81342 | |||
| Sterimol/B4: 10.5628 | Sterimol/L: 15.4909 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 666.264 | Positive charged surface: 444.693 | Negative charged surface: 221.571 | Volume: 405 | |||
| Hydrophobic surface: 399.489 | Hydrophilic surface: 266.775 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| 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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