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| SMILES: | Clc1nc(nc2n(cnc12)C1OC(CC1OC(=O)c1ccccc1)COC(=O)c1ccccc1)NC( =O)C |
| InChI: | InChI=1/C26H22ClN5O6/c1-15(33)29-26-30-21(27)20-22(31-26)32(14-28-20)23-19(38-25(35)17-10-6-3-7-11-17)12-18(37-23)13-36-24(34)16-8-4-2-5-9-16/h2-11,14,18-19,23H,12-13H2,1H3,(H,29,30,31,33)/t18-,19+,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=105.562 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 535.944 g/mol | logS: -7.94881 | SlogP: 3.9037 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0850594 | Sterimol/B1: 2.64086 | Sterimol/B2: 4.19926 | Sterimol/B3: 6.80745 | |||
| Sterimol/B4: 9.18337 | Sterimol/L: 20.9131 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 839.883 | Positive charged surface: 474.452 | Negative charged surface: 365.43 | Volume: 467.625 | |||
| Hydrophobic surface: 667.079 | Hydrophilic surface: 172.804 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.