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| SMILES: | O1CC(O)C(O)C(O)C1OCCO\N=C/1\c2c(N\C\1=C\1/c3c(NC/1=O)cccc3)c ccc2 |
| InChI: | InChI=1/C23H23N3O7/c27-16-11-32-23(21(29)20(16)28)31-9-10-33-26-18-13-6-2-4-8-15(13)24-19(18)17-12-5-1-3-7-14(12)25-22(17)30/h1-8,16,20-21,23-24,27-29H,9-11H2,(H,25,30)/b19-17-,26-18+/t16-,20-,21+,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=181.775 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 453.451 g/mol | logS: -4.26966 | SlogP: 0.6518 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0506091 | Sterimol/B1: 2.96965 | Sterimol/B2: 2.97636 | Sterimol/B3: 4.63947 | |||
| Sterimol/B4: 10.6388 | Sterimol/L: 17.7878 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 708.497 | Positive charged surface: 477.709 | Negative charged surface: 230.788 | Volume: 402.25 | |||
| Hydrophobic surface: 468.866 | Hydrophilic surface: 239.631 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.