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| SMILES: | O(CCNC(=O)CC(CC=C)C(=O)NC(CO)c1ccccc1)CCO |
| InChI: | InChI=1/C19H28N2O5/c1-2-6-16(13-18(24)20-9-11-26-12-10-22)19(25)21-17(14-23)15-7-4-3-5-8-15/h2-5,7-8,16-17,22-23H,1,6,9-14H2,(H,20,24)(H,21,25)/t16-,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=68.8977 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 364.442 g/mol | logS: -2.08459 | SlogP: 0.6392 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0807097 | Sterimol/B1: 2.495 | Sterimol/B2: 3.49862 | Sterimol/B3: 4.84325 | |||
| Sterimol/B4: 9.54593 | Sterimol/L: 19.3266 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 700.851 | Positive charged surface: 506.127 | Negative charged surface: 194.724 | Volume: 363.5 | |||
| Hydrophobic surface: 502.499 | Hydrophilic surface: 198.352 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.