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| SMILES: | O(C)c1ccc(cc1)\C=C(\NC(=O)\C=C\c1ccccc1)/C(=O)NCCCO |
| InChI: | InChI=1/C22H24N2O4/c1-28-19-11-8-18(9-12-19)16-20(22(27)23-14-5-15-25)24-21(26)13-10-17-6-3-2-4-7-17/h2-4,6-13,16,25H,5,14-15H2,1H3,(H,23,27)(H,24,26)/b13-10+,20-16+ |
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Potential Energy Epot(MMFF94)=112.692 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 380.444 g/mol | logS: -4.59828 | SlogP: 2.3643 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0474776 | Sterimol/B1: 2.34526 | Sterimol/B2: 3.55852 | Sterimol/B3: 5.29704 | |||
| Sterimol/B4: 8.18281 | Sterimol/L: 20.4779 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 692.788 | Positive charged surface: 448.715 | Negative charged surface: 244.073 | Volume: 374.125 | |||
| Hydrophobic surface: 561.023 | Hydrophilic surface: 131.765 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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.