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| SMILES: | O1C2(CCC1=O)CCC1C3C(C4(CCC(=O)C=5C4(CC3C=5O)C#N)C)C(O)CC12C |
| InChI: | InChI=1/C24H29NO5/c1-21-6-4-14(26)19-20(29)12(9-23(19,21)11-25)17-13-3-7-24(8-5-16(28)30-24)22(13,2)10-15(27)18(17)21/h12-13,15,17-18,27,29H,3-10H2,1-2H3/t12-,13-,15-,17+,18+,21-,22-,23+,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=223.221 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.498 g/mol | logS: -3.04804 | SlogP: 3.20028 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.220437 | Sterimol/B1: 2.44977 | Sterimol/B2: 3.41117 | Sterimol/B3: 6.03594 | |||
| Sterimol/B4: 6.34864 | Sterimol/L: 14.9873 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 555.956 | Positive charged surface: 345.515 | Negative charged surface: 210.441 | Volume: 375 | |||
| Hydrophobic surface: 332.05 | Hydrophilic surface: 223.906 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| 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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