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| SMILES: | OC1CC2C(\C=C\CCCC(NC(=O)\C=C\C2O)C)C1 |
| InChI: | InChI=1/C16H25NO3/c1-11-5-3-2-4-6-12-9-13(18)10-14(12)15(19)7-8-16(20)17-11/h4,6-8,11-15,18-19H,2-3,5,9-10H2,1H3,(H,17,20)/b6-4+,8-7+/t11-,12-,13+,14+,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=109.726 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 279.38 g/mol | logS: -1.82982 | SlogP: 1.5354 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0987194 | Sterimol/B1: 3.52243 | Sterimol/B2: 3.5735 | Sterimol/B3: 3.66499 | |||
| Sterimol/B4: 5.68267 | Sterimol/L: 13.9441 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 489.666 | Positive charged surface: 364.346 | Negative charged surface: 125.32 | Volume: 278.875 | |||
| Hydrophobic surface: 341.319 | Hydrophilic surface: 148.347 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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.