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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/NC(=O)CO)/C |
| InChI: | InChI=1/C29H33N3O11/c1-11-24(35)15(30)7-19(42-11)43-17-9-29(40,12(2)31-32-18(34)10-33)8-14-21(17)28(39)23-22(26(14)37)25(36)13-5-4-6-16(41-3)20(13)27(23)38/h4-6,11,15,17,19,24,33,35,37,39-40H,7-10,30H2,1-3H3,(H,32,34)/p+1/b31-12-/t11-,15+,17-,19-,24-,29-/m0/s1 |
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Potential Energy Epot(MMFF94)=133.479 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 600.601 g/mol | logS: -4.19183 | SlogP: -0.69703 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0890656 | Sterimol/B1: 2.21906 | Sterimol/B2: 2.27844 | Sterimol/B3: 6.57038 | |||
| Sterimol/B4: 10.4129 | Sterimol/L: 19.7416 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 829.39 | Positive charged surface: 595.441 | Negative charged surface: 233.949 | Volume: 524.125 | |||
| Hydrophobic surface: 488.633 | Hydrophilic surface: 340.757 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 12 | Acid groups: 0 | 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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