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| SMILES: | O1CC2OC(N3C=C(C)C(=O)NC3=O)CC2N(OC(=O)C)C1c1ccc(OC)cc1 |
| InChI: | InChI=1/C20H23N3O7/c1-11-9-22(20(26)21-18(11)25)17-8-15-16(29-17)10-28-19(23(15)30-12(2)24)13-4-6-14(27-3)7-5-13/h4-7,9,15-17,19H,8,10H2,1-3H3,(H,21,25,26)/t15-,16-,17+,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=83.7386 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.418 g/mol | logS: -2.87688 | SlogP: 1.5388 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0914098 | Sterimol/B1: 3.00395 | Sterimol/B2: 3.55353 | Sterimol/B3: 4.62107 | |||
| Sterimol/B4: 7.36626 | Sterimol/L: 18.674 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 642.733 | Positive charged surface: 434.249 | Negative charged surface: 208.483 | Volume: 369.25 | |||
| Hydrophobic surface: 490.331 | Hydrophilic surface: 152.402 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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.