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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(O)O |
| InChI: | InChI=1/C26H29NO11/c1-9-20(28)12(27)6-15(37-9)38-14-8-26(35,25(33)34)7-11-17(14)24(32)19-18(22(11)30)21(29)10-4-3-5-13(36-2)16(10)23(19)31/h3-5,9,12,14-15,20,25,28,30,32-35H,6-8,27H2,1-2H3/p+1/t9-,12+,14-,15-,20-,26-/m0/s1 |
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Potential Energy Epot(MMFF94)=95.7885 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 532.522 g/mol | logS: -3.15205 | SlogP: -0.87073 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0849702 | Sterimol/B1: 2.34095 | Sterimol/B2: 3.53544 | Sterimol/B3: 6.44065 | |||
| Sterimol/B4: 10.1872 | Sterimol/L: 17.3341 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 751.163 | Positive charged surface: 549.831 | Negative charged surface: 201.332 | Volume: 458.375 | |||
| Hydrophobic surface: 427.993 | Hydrophilic surface: 323.17 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | 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: 3 | Oprea's lead like rule: 0 | ||||
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