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| SMILES: | OC12C(CC3C(C1=O)C(=O)c1c(cccc1O)C3(O)C)C(N(C)C)C(O)=C(C(=O)N )C2=O |
| InChI: | InChI=1/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,13,15,25,27,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10+,13-,15-,21+,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=287.753 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 444.44 g/mol | logS: -2.8096 | SlogP: -0.5297 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.210517 | Sterimol/B1: 2.33263 | Sterimol/B2: 3.72656 | Sterimol/B3: 5.83317 | |||
| Sterimol/B4: 7.55725 | Sterimol/L: 15.6346 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 566.728 | Positive charged surface: 353.26 | Negative charged surface: 213.468 | Volume: 372.625 | |||
| Hydrophobic surface: 261.552 | Hydrophilic surface: 305.176 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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