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| SMILES: | O(C)c1cc(cc(CC=C)c1O)\C=N\NC(=O)CCC(=O)Nc1ccc(OCC)cc1 |
| InChI: | InChI=1/C23H27N3O5/c1-4-6-17-13-16(14-20(30-3)23(17)29)15-24-26-22(28)12-11-21(27)25-18-7-9-19(10-8-18)31-5-2/h4,7-10,13-15,29H,1,5-6,11-12H2,2-3H3,(H,25,27)(H,26,28)/b24-15+ |
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Potential Energy Epot(MMFF94)=119.156 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.485 g/mol | logS: -4.7547 | SlogP: 3.39697 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.00930681 | Sterimol/B1: 2.70063 | Sterimol/B2: 3.37071 | Sterimol/B3: 4.40476 | |||
| Sterimol/B4: 7.26998 | Sterimol/L: 25.6906 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 795.75 | Positive charged surface: 559.295 | Negative charged surface: 236.455 | Volume: 414.75 | |||
| Hydrophobic surface: 547.74 | Hydrophilic surface: 248.01 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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.