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| SMILES: | O=C([O-])C(NC(=O)NC(CCCCC)C)Cc1ccccc1 |
| InChI: | InChI=1/C17H26N2O3/c1-3-4-6-9-13(2)18-17(22)19-15(16(20)21)12-14-10-7-5-8-11-14/h5,7-8,10-11,13,15H,3-4,6,9,12H2,1-2H3,(H,20,21)(H2,18,19,22)/p-1/t13-,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=12.5078 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 305.398 g/mol | logS: -4.09184 | SlogP: 1.61557 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0619014 | Sterimol/B1: 3.62895 | Sterimol/B2: 3.66836 | Sterimol/B3: 5.64533 | |||
| Sterimol/B4: 5.76221 | Sterimol/L: 16.4061 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 590.509 | Positive charged surface: 388.388 | Negative charged surface: 202.122 | Volume: 316.625 | |||
| Hydrophobic surface: 429.099 | Hydrophilic surface: 161.41 | |||||
| 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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