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| SMILES: | O1CC(O)C([O-])C1(O)C(O)(Cc1c2c(n(c1)C)cccc2)C(=O)NCCc1c2cc(O C)ccc2[nH]c1 |
| InChI: | InChI=1/C27H30N3O7/c1-30-14-17(19-5-3-4-6-22(19)30)12-26(34,27(35)24(32)23(31)15-37-27)25(33)28-10-9-16-13-29-21-8-7-18(36-2)11-20(16)21/h3-8,11,13-14,23-24,29,31,34-35H,9-10,12,15H2,1-2H3,(H,28,33)/q-1/t23-,24-,26+,27-/m1/s1 |
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Potential Energy Epot(MMFF94)=97.5427 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 508.551 g/mol | logS: -3.55484 | SlogP: 1.53864 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.101587 | Sterimol/B1: 4.77414 | Sterimol/B2: 5.22141 | Sterimol/B3: 5.22189 | |||
| Sterimol/B4: 9.06992 | Sterimol/L: 18.849 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 796.64 | Positive charged surface: 531.43 | Negative charged surface: 256.923 | Volume: 473.75 | |||
| Hydrophobic surface: 603.177 | Hydrophilic surface: 193.463 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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