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| SMILES: | O1C(C)C(O)C([NH2+]C2CCOCC2)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c (C1=O)c(OC)ccc3)c2O)C(=O)C |
| InChI: | InChI=1/C32H37NO11/c1-14-27(35)19(33-16-7-9-42-10-8-16)11-22(43-14)44-21-13-32(40,15(2)34)12-18-24(21)31(39)26-25(29(18)37)28(36)17-5-4-6-20(41-3)23(17)30(26)38/h4-6,14,16,19,21-22,27,33,35,37,39-40H,7-13H2,1-3H3/p+1/t14-,19+,21+,22-,27+,32-/m0/s1 |
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Potential Energy Epot(MMFF94)=123.918 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 612.652 g/mol | logS: -4.78571 | SlogP: 0.90807 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.125045 | Sterimol/B1: 2.46261 | Sterimol/B2: 6.19738 | Sterimol/B3: 8.14211 | |||
| Sterimol/B4: 8.97253 | Sterimol/L: 20.2986 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 885.217 | Positive charged surface: 642.709 | Negative charged surface: 242.508 | Volume: 550.375 | |||
| Hydrophobic surface: 625.669 | Hydrophilic surface: 259.548 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 11 | 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: 2 | Oprea's lead like rule: 0 | ||||
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