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| SMILES: | O1C(C)C(O)C([NH+]2CCOCC2)CC1OC1CC(O)(CC)C(O)c2c1c(O)c1c(C(=O )c3c(C1=O)c(O)ccc3)c2O |
| InChI: | InChI=1/C30H35NO11/c1-3-30(39)12-17(42-18-11-15(24(33)13(2)41-18)31-7-9-40-10-8-31)20-23(29(30)38)28(37)21-22(27(20)36)26(35)19-14(25(21)34)5-4-6-16(19)32/h4-6,13,15,17-18,24,29,32-33,36-39H,3,7-12H2,1-2H3/p+1/t13-,15-,17+,18+,24+,29+,30+/m0/s1 |
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Potential Energy Epot(MMFF94)=129.464 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 586.614 g/mol | logS: -4.02705 | SlogP: 0.1852 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0749481 | Sterimol/B1: 2.26148 | Sterimol/B2: 3.26145 | Sterimol/B3: 4.52192 | |||
| Sterimol/B4: 13.0824 | Sterimol/L: 17.9396 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 812.477 | Positive charged surface: 567.675 | Negative charged surface: 244.802 | Volume: 519.5 | |||
| Hydrophobic surface: 534.061 | Hydrophilic surface: 278.416 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 11 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 7 | ||||||
| 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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