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| SMILES: | O1C(C)C(O)C([NH3+])CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c( OC)ccc3)c2O)/C(=N/[N-]C(=O)[N-]N)/C |
| InChI: | InChI=1/C28H33N5O10/c1-10-22(34)14(29)7-17(42-10)43-16-9-28(40,11(2)32-33-27(39)31-30)8-13-19(16)26(38)21-20(24(13)36)23(35)12-5-4-6-15(41-3)18(12)25(21)37/h4-6,10,14,16-17,22,34,36,38,40H,7-9,29-30H2,1-3H3,(H2,31,33,39)/p+1/b32-11-/t10-,14-,16+,17+,22+,28+/m1/s1 |
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Potential Energy Epot(MMFF94)=161.085 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 598.589 g/mol | logS: -4.37029 | SlogP: 0.93557 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0686287 | Sterimol/B1: 2.36112 | Sterimol/B2: 4.65146 | Sterimol/B3: 5.87646 | |||
| Sterimol/B4: 8.68841 | Sterimol/L: 19.2768 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 797.365 | Positive charged surface: 560.097 | Negative charged surface: 237.267 | Volume: 516.25 | |||
| Hydrophobic surface: 467.922 | Hydrophilic surface: 329.443 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 11 | Acid groups: 3 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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