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| SMILES: | OC12C(Cc3c(C1=O)c(O)c1c(cccc1O)c3C)C([NH+](C)C)C(O)\C(=C(\O) /N)\C2=O |
| InChI: | InChI=1/C22H24N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,16,18,25-27,30-31H,7,23H2,1-3H3/p+1/b21-15+/t11-,16+,18+,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=83.621 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 429.449 g/mol | logS: -3.46331 | SlogP: -1.16951 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.104382 | Sterimol/B1: 2.68434 | Sterimol/B2: 3.49057 | Sterimol/B3: 4.77034 | |||
| Sterimol/B4: 8.33543 | Sterimol/L: 15.3472 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 609.147 | Positive charged surface: 411.197 | Negative charged surface: 186.286 | Volume: 379.75 | |||
| Hydrophobic surface: 337.126 | Hydrophilic surface: 272.021 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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