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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2N=C(NC(=O)c2nc1)NC(=O)C(N1C(=O)c2c(c ccc2)C1=O)C(C)C |
| InChI: | InChI=1/C23H23N6O8/c1-9(2)14(29-20(35)10-5-3-4-6-11(10)21(29)36)19(34)27-23-25-17-13(18(33)26-23)24-8-28(17)22-16(32)15(31)12(7-30)37-22/h3-6,8-9,12,14-16,22,30-31H,7H2,1-2H3,(H2,25,26,27,33,34)/q-1/t12-,14+,15-,16+,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=77.6782 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 511.471 g/mol | logS: -4.09344 | SlogP: -0.8038 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.13395 | Sterimol/B1: 2.49629 | Sterimol/B2: 3.98498 | Sterimol/B3: 6.85874 | |||
| Sterimol/B4: 8.75586 | Sterimol/L: 16.257 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 751.595 | Positive charged surface: 436.72 | Negative charged surface: 314.875 | Volume: 435.125 | |||
| Hydrophobic surface: 405.441 | Hydrophilic surface: 346.154 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 9 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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