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| SMILES: | O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(NC(=O)C)C1N1C=CC(=NC1=O)N C(=O)C |
| InChI: | InChI=1/C20H26N4O10/c1-9(25)21-15-6-7-24(20(30)23-15)19-16(22-10(2)26)18(33-13(5)29)17(32-12(4)28)14(34-19)8-31-11(3)27/h6-7,14,16-19H,8H2,1-5H3,(H,22,26)(H,21,23,25,30)/t14-,16-,17+,18-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=130.884 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 482.446 g/mol | logS: -2.39523 | SlogP: -0.8736 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.239471 | Sterimol/B1: 3.7834 | Sterimol/B2: 6.54913 | Sterimol/B3: 7.41885 | |||
| Sterimol/B4: 7.6545 | Sterimol/L: 16.8396 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 751.309 | Positive charged surface: 456.227 | Negative charged surface: 295.082 | Volume: 415.625 | |||
| Hydrophobic surface: 506.532 | Hydrophilic surface: 244.777 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 8 | 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.