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| SMILES: | OC(=O)C1C2CC(C=C2)C1C(=O)NC(CC)CC |
| InChI: | InChI=1/C14H21NO3/c1-3-10(4-2)15-13(16)11-8-5-6-9(7-8)12(11)14(17)18/h5-6,8-12H,3-4,7H2,1-2H3,(H,15,16)(H,17,18)/t8-,9+,11+,12+/m1/s1 |
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Potential Energy Epot(MMFF94)=40.8836 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 251.326 g/mol | logS: -1.16155 | SlogP: 1.8141 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.196641 | Sterimol/B1: 2.48132 | Sterimol/B2: 2.96282 | Sterimol/B3: 5.19147 | |||
| Sterimol/B4: 6.62243 | Sterimol/L: 12.4376 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 472.707 | Positive charged surface: 330.877 | Negative charged surface: 141.83 | Volume: 251.625 | |||
| Hydrophobic surface: 308.611 | Hydrophilic surface: 164.096 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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
