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| SMILES: | O=C([O-])C(NC(=O)NC1CCCc2c1cccc2)CC(C)C |
| InChI: | InChI=1/C17H24N2O3/c1-11(2)10-15(16(20)21)19-17(22)18-14-9-5-7-12-6-3-4-8-13(12)14/h3-4,6,8,11,14-15H,5,7,9-10H2,1-2H3,(H,20,21)(H2,18,19,22)/p-1/t14-,15+/m1/s1 |
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Potential Energy Epot(MMFF94)=17.7409 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 303.382 g/mol | logS: -4.0888 | SlogP: 1.62327 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0633344 | Sterimol/B1: 2.52115 | Sterimol/B2: 3.40248 | Sterimol/B3: 4.53631 | |||
| Sterimol/B4: 7.03188 | Sterimol/L: 15.1301 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 567.795 | Positive charged surface: 359.872 | Negative charged surface: 207.923 | Volume: 305.375 | |||
| Hydrophobic surface: 411.323 | Hydrophilic surface: 156.472 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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