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| SMILES: | OC12C(C(N(C)C)C(=O)/C(=C(/O)\N)/C1=O)C(O)C1C(C2=O)=C(O)c2c(c ccc2O)C1C |
| InChI: | InChI=1/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,31-32H,23H2,1-3H3/b21-13+/t7-,10+,14-,15-,17-,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=199.608 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 444.44 g/mol | logS: -2.43923 | SlogP: -0.5042 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.225696 | Sterimol/B1: 2.75464 | Sterimol/B2: 3.42906 | Sterimol/B3: 6.22056 | |||
| Sterimol/B4: 7.62413 | Sterimol/L: 14.8657 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 607.242 | Positive charged surface: 434.75 | Negative charged surface: 172.492 | Volume: 376.5 | |||
| Hydrophobic surface: 318.553 | Hydrophilic surface: 288.689 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 9 | 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: 1 | Oprea's lead like rule: 0 | ||||
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