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| SMILES: | OC12C(C([N+](N)(C)C)C(=O)C(C(=O)N)C1=O)C(O)C1C(=C2O)C(=O)c2c (cccc2O)C1(O)C |
| InChI: | InChI=1/C22H25N3O9/c1-21(33)7-5-4-6-8(26)9(7)15(27)10-12(21)17(29)13-14(25(2,3)24)16(28)11(20(23)32)19(31)22(13,34)18(10)30/h4-6,11-14,17,29,33-34H,24H2,1-3H3,(H3-,23,26,27,30,32)/p+1/t11-,12+,13+,14-,17+,21+,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=253.58 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 476.462 g/mol | logS: -2.04098 | SlogP: -2.1704 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.103822 | Sterimol/B1: 2.82116 | Sterimol/B2: 3.79904 | Sterimol/B3: 3.82638 | |||
| Sterimol/B4: 8.0131 | Sterimol/L: 15.4067 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 619.356 | Positive charged surface: 438.368 | Negative charged surface: 180.988 | Volume: 397.375 | |||
| Hydrophobic surface: 250.42 | Hydrophilic surface: 368.936 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 10 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 7 | ||||||
| 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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