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| SMILES: | O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1c2N=C(OC)NC(= O)c2cc1 |
| InChI: | InChI=1/C21H25N3O11/c1-9(25)31-8-14-15(32-10(2)26)16(33-11(3)27)17(34-12(4)28)20(35-14)24-7-6-13-18(24)22-21(30-5)23-19(13)29/h6-7,14-17,20H,8H2,1-5H3,(H,22,23,29)/t14-,15-,16-,17-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=116.39 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 495.441 g/mol | logS: -2.75109 | SlogP: 0.2165 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.356313 | Sterimol/B1: 4.51749 | Sterimol/B2: 5.43702 | Sterimol/B3: 6.07444 | |||
| Sterimol/B4: 7.31255 | Sterimol/L: 15.302 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 685.5 | Positive charged surface: 427.527 | Negative charged surface: 257.973 | Volume: 419.375 | |||
| Hydrophobic surface: 449.667 | Hydrophilic surface: 235.833 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.