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| SMILES: | OC12C(C(N(C)C)C(=O)C(C(=O)N)=C1O)C(O)C1C(C2=O)=C(O)c2c(cccc2 O)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/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,17-,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=176.036 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 444.44 g/mol | logS: -2.63912 | SlogP: -0.5042 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.188105 | Sterimol/B1: 2.67297 | Sterimol/B2: 2.73166 | Sterimol/B3: 5.99537 | |||
| Sterimol/B4: 7.09297 | Sterimol/L: 15.5849 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 618.674 | Positive charged surface: 415.657 | Negative charged surface: 203.017 | Volume: 376.625 | |||
| Hydrophobic surface: 317.364 | Hydrophilic surface: 301.31 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | 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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