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| SMILES: | O=C([O-])C(NC(=O)NCCC=1CCCCC=1)Cc1ccccc1 |
| InChI: | InChI=1/C18H24N2O3/c21-17(22)16(13-15-9-5-2-6-10-15)20-18(23)19-12-11-14-7-3-1-4-8-14/h2,5-7,9-10,16H,1,3-4,8,11-13H2,(H,21,22)(H2,19,20,23)/p-1/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=13.8963 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 315.393 g/mol | logS: -3.65734 | SlogP: 1.53727 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0362929 | Sterimol/B1: 2.4209 | Sterimol/B2: 3.11217 | Sterimol/B3: 3.23739 | |||
| Sterimol/B4: 8.72449 | Sterimol/L: 17.4501 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 600.056 | Positive charged surface: 395.124 | Negative charged surface: 204.932 | Volume: 318.625 | |||
| Hydrophobic surface: 459.504 | Hydrophilic surface: 140.552 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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