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| SMILES: | O(CCOC(=O)C1C(C2C(=NC1=C)CC(CC2=O)(C)C)c1cc2c3c(n(c2cc1)CC)c ccc3)c1ccccc1 |
| InChI: | InChI=1/C35H36N2O4/c1-5-37-28-14-10-9-13-25(28)26-19-23(15-16-29(26)37)32-31(34(39)41-18-17-40-24-11-7-6-8-12-24)22(2)36-27-20-35(3,4)21-30(38)33(27)32/h6-16,19,31-33H,2,5,17-18,20-21H2,1,3-4H3/t31-,32-,33-/m0/s1 |
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Potential Energy Epot(MMFF94)=177.601 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 548.683 g/mol | logS: -8.0311 | SlogP: 7.3764 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.122972 | Sterimol/B1: 2.5066 | Sterimol/B2: 5.64257 | Sterimol/B3: 7.39871 | |||
| Sterimol/B4: 9.87124 | Sterimol/L: 19.5959 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 853.815 | Positive charged surface: 560.096 | Negative charged surface: 286.408 | Volume: 539 | |||
| Hydrophobic surface: 733.097 | Hydrophilic surface: 120.718 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 4 | 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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