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| SMILES: | OC12C(C([NH+](C)C)C(O)=C(C(=O)N)C1=O)C(O)C1C(C2O)C(=O)c2c(cc cc2O)C1C |
| InChI: | InChI=1/C22H26N2O8/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/h4-7,10,12,14-15,17,19,25,27-29,32H,1-3H3,(H2,23,31)/p+1/t7-,10-,12+,14-,15-,17-,19+,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=78.1939 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 447.464 g/mol | logS: -2.29903 | SlogP: -2.5997 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.100951 | Sterimol/B1: 2.73474 | Sterimol/B2: 3.26532 | Sterimol/B3: 4.56901 | |||
| Sterimol/B4: 7.25951 | Sterimol/L: 16.1906 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 614.047 | Positive charged surface: 424.121 | Negative charged surface: 189.926 | Volume: 390.875 | |||
| Hydrophobic surface: 310.203 | Hydrophilic surface: 303.844 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 8 | ||||||
| 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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