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| SMILES: | O(C(C(=O)NCCC=1CCCCC=1)C)C(=O)/C(/NC(=O)C)=C\c1ccccc1 |
| InChI: | InChI=1/C22H28N2O4/c1-16(21(26)23-14-13-18-9-5-3-6-10-18)28-22(27)20(24-17(2)25)15-19-11-7-4-8-12-19/h4,7-9,11-12,15-16H,3,5-6,10,13-14H2,1-2H3,(H,23,26)(H,24,25)/b20-15-/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=104.017 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 384.476 g/mol | logS: -4.98504 | SlogP: 3.102 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0523996 | Sterimol/B1: 2.03334 | Sterimol/B2: 2.63565 | Sterimol/B3: 6.57338 | |||
| Sterimol/B4: 6.59888 | Sterimol/L: 21.6247 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 708.781 | Positive charged surface: 462.57 | Negative charged surface: 246.211 | Volume: 384.25 | |||
| Hydrophobic surface: 575.39 | Hydrophilic surface: 133.391 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.