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| SMILES: | O1CC(NC(=O)C(C\C=C\CCCCC1=O)CC(=O)NC(CO)C)C |
| InChI: | InChI=1/C18H30N2O5/c1-13(11-21)19-16(22)10-15-8-6-4-3-5-7-9-17(23)25-12-14(2)20-18(15)24/h4,6,13-15,21H,3,5,7-12H2,1-2H3,(H,19,22)(H,20,24)/b6-4+/t13-,14-,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=43.7181 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 354.447 g/mol | logS: -1.76499 | SlogP: 1.0579 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0508204 | Sterimol/B1: 2.41884 | Sterimol/B2: 3.07837 | Sterimol/B3: 3.45316 | |||
| Sterimol/B4: 8.27988 | Sterimol/L: 16.7513 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 596.49 | Positive charged surface: 444.435 | Negative charged surface: 152.054 | Volume: 353.5 | |||
| Hydrophobic surface: 414.11 | Hydrophilic surface: 182.38 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.