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| SMILES: | O(CCC)c1cc(O)c(cc1)C1NC(=O)NC(C)=C1C(=O)Nc1ccc(OC)cc1 |
| InChI: | InChI=1/C22H25N3O5/c1-4-11-30-16-9-10-17(18(26)12-16)20-19(13(2)23-22(28)25-20)21(27)24-14-5-7-15(29-3)8-6-14/h5-10,12,20,26H,4,11H2,1-3H3,(H,24,27)(H2,23,25,28)/t20-/m1/s1 |
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Potential Energy Epot(MMFF94)=89.0938 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.458 g/mol | logS: -4.37361 | SlogP: 3.5517 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.250511 | Sterimol/B1: 3.1245 | Sterimol/B2: 3.39685 | Sterimol/B3: 6.52413 | |||
| Sterimol/B4: 11.1218 | Sterimol/L: 14.9181 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 686.929 | Positive charged surface: 465.212 | Negative charged surface: 221.717 | Volume: 383.25 | |||
| Hydrophobic surface: 501.575 | Hydrophilic surface: 185.354 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.