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| SMILES: | O(C)c1cc(ccc1OC)C1C2C(=NNC2=O)CC(O)(C)C1C(OCC)=O |
| InChI: | InChI=1/C19H24N2O6/c1-5-27-18(23)16-14(10-6-7-12(25-3)13(8-10)26-4)15-11(9-19(16,2)24)20-21-17(15)22/h6-8,14-16,24H,5,9H2,1-4H3,(H,21,22)/t14-,15+,16-,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=114.619 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 376.409 g/mol | logS: -2.65845 | SlogP: 1.2234 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.287696 | Sterimol/B1: 2.4168 | Sterimol/B2: 3.88609 | Sterimol/B3: 5.61578 | |||
| Sterimol/B4: 11.3577 | Sterimol/L: 13.8209 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 608.59 | Positive charged surface: 458.48 | Negative charged surface: 150.11 | Volume: 345.5 | |||
| Hydrophobic surface: 407.859 | Hydrophilic surface: 200.731 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | 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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