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| SMILES: | OC(=O)C1CC=CCC1C(=O)NC1CCCCC1C |
| InChI: | InChI=1/C15H23NO3/c1-10-6-2-5-9-13(10)16-14(17)11-7-3-4-8-12(11)15(18)19/h3-4,10-13H,2,5-9H2,1H3,(H,16,17)(H,18,19)/t10-,11+,12-,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=23.4918 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 265.353 g/mol | logS: -1.36332 | SlogP: 2.3483 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.156982 | Sterimol/B1: 2.68928 | Sterimol/B2: 3.02037 | Sterimol/B3: 4.10919 | |||
| Sterimol/B4: 6.5509 | Sterimol/L: 12.0322 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 472.062 | Positive charged surface: 349.4 | Negative charged surface: 122.662 | Volume: 264.625 | |||
| Hydrophobic surface: 355.63 | Hydrophilic surface: 116.432 | |||||
| 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
