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| SMILES: | O1C(C2OC(OC2C1N1C=CC(=NC1=O)NC(=O)c1ccccc1)(C)C)CO |
| InChI: | InChI=1/C19H21N3O6/c1-19(2)27-14-12(10-23)26-17(15(14)28-19)22-9-8-13(21-18(22)25)20-16(24)11-6-4-3-5-7-11/h3-9,12,14-15,17,23H,10H2,1-2H3,(H,20,21,24,25)/t12-,14-,15+,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=110.855 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 387.392 g/mol | logS: -3.67121 | SlogP: 1.0015 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0693171 | Sterimol/B1: 2.3273 | Sterimol/B2: 3.91151 | Sterimol/B3: 4.45772 | |||
| Sterimol/B4: 8.95583 | Sterimol/L: 17.0323 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 623.723 | Positive charged surface: 383.486 | Negative charged surface: 240.237 | Volume: 345.875 | |||
| Hydrophobic surface: 414.126 | Hydrophilic surface: 209.597 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.