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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)CCO |
| InChI: | InChI=1/C27H31NO10/c1-11-22(30)14(28)8-17(37-11)38-16-10-27(35,6-7-29)9-13-19(16)26(34)21-20(24(13)32)23(31)12-4-3-5-15(36-2)18(12)25(21)33/h3-5,11,14,16-17,22,29-30,32,34-35H,6-10,28H2,1-2H3/p+1/t11-,14+,16-,17-,22-,27-/m0/s1 |
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Potential Energy Epot(MMFF94)=102.537 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 530.55 g/mol | logS: -3.67563 | SlogP: 0.20097 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0962276 | Sterimol/B1: 2.30911 | Sterimol/B2: 2.71548 | Sterimol/B3: 6.29979 | |||
| Sterimol/B4: 11.6743 | Sterimol/L: 18.1929 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 767.531 | Positive charged surface: 570.747 | Negative charged surface: 196.784 | Volume: 468.875 | |||
| Hydrophobic surface: 477.562 | Hydrophilic surface: 289.969 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 10 | 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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