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| SMILES: | O1C(CO)C(O)C(O)C(O)C1Oc1cc(O)cc(O)c1C(=O)CCc1cc(NC(=O)\C=C\C (=O)[O-])c(O)cc1 |
| InChI: | InChI=1/C25H27NO13/c27-10-18-22(35)23(36)24(37)25(39-18)38-17-9-12(28)8-16(31)21(17)15(30)4-2-11-1-3-14(29)13(7-11)26-19(32)5-6-20(33)34/h1,3,5-9,18,22-25,27-29,31,35-37H,2,4,10H2,(H,26,32)(H,33,34)/p-1/b6-5+/t18-,22+,23+,24+,25-/m0/s1 |
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Potential Energy Epot(MMFF94)=100.584 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 548.477 g/mol | logS: -2.69186 | SlogP: -1.95783 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.119647 | Sterimol/B1: 2.91391 | Sterimol/B2: 5.94413 | Sterimol/B3: 6.1542 | |||
| Sterimol/B4: 8.44275 | Sterimol/L: 20.8651 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 805.448 | Positive charged surface: 468.905 | Negative charged surface: 336.543 | Volume: 462.625 | |||
| Hydrophobic surface: 390.081 | Hydrophilic surface: 415.367 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 11 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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