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| SMILES: | O1C2C(OC1)C=C(CC2OC(=O)c1ccccc1\C=C\OCCO)C(=O)NCCO |
| InChI: | InChI=1/C21H25NO8/c23-7-6-22-20(25)15-11-17-19(29-13-28-17)18(12-15)30-21(26)16-4-2-1-3-14(16)5-9-27-10-8-24/h1-5,9,11,17-19,23-24H,6-8,10,12-13H2,(H,22,25)/b9-5+/t17-,18+,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=119.7 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.43 g/mol | logS: -2.48688 | SlogP: 0.3717 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.206219 | Sterimol/B1: 2.32644 | Sterimol/B2: 3.38038 | Sterimol/B3: 8.25273 | |||
| Sterimol/B4: 9.80834 | Sterimol/L: 15.8131 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 739.672 | Positive charged surface: 517.708 | Negative charged surface: 221.965 | Volume: 383.375 | |||
| Hydrophobic surface: 506.731 | Hydrophilic surface: 232.941 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.