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| SMILES: | O1C(c2c(C1=O)c(O)c1c(cccc1O)c2C)C1C([NH+](C)C)C(O)=C(C(=O)N) C(=O)C1O |
| InChI: | InChI=1/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)20(32-22(12)31)13-15(24(2)3)17(27)14(21(23)30)19(29)18(13)28/h4-6,13,15,18,20,25-28H,1-3H3,(H2,23,30)/p+1/t13-,15-,18+,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=76.9048 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 443.432 g/mol | logS: -4.21244 | SlogP: -0.76328 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.196173 | Sterimol/B1: 2.29057 | Sterimol/B2: 3.94123 | Sterimol/B3: 5.46365 | |||
| Sterimol/B4: 7.13891 | Sterimol/L: 16.7267 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 613.717 | Positive charged surface: 379.522 | Negative charged surface: 227.294 | Volume: 386.375 | |||
| Hydrophobic surface: 286.911 | Hydrophilic surface: 326.806 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | 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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