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| SMILES: | O(C)c1cc(ccc1OC)C1C2C(=NNC2=O)CC(O)(C)C1C(OCC=C)=O |
| InChI: | InChI=1/C20H24N2O6/c1-5-8-28-19(24)17-15(11-6-7-13(26-3)14(9-11)27-4)16-12(10-20(17,2)25)21-22-18(16)23/h5-7,9,15-17,25H,1,8,10H2,2-4H3,(H,22,23)/t15-,16-,17+,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=289.589 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.42 g/mol | logS: -2.82747 | SlogP: 1.3895 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.208926 | Sterimol/B1: 2.67444 | Sterimol/B2: 4.33037 | Sterimol/B3: 6.07886 | |||
| Sterimol/B4: 7.12209 | Sterimol/L: 12.9155 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 549.395 | Positive charged surface: 381.551 | Negative charged surface: 167.845 | Volume: 345 | |||
| Hydrophobic surface: 343.828 | Hydrophilic surface: 205.567 | |||||
| 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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