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| SMILES: | O(C(=O)C(NC(OCc1ccccc1)=O)C(C)C)CC(=O)NCC1CCCCC1 |
| InChI: | InChI=1/C22H32N2O5/c1-16(2)20(24-22(27)29-14-18-11-7-4-8-12-18)21(26)28-15-19(25)23-13-17-9-5-3-6-10-17/h4,7-8,11-12,16-17,20H,3,5-6,9-10,13-15H2,1-2H3,(H,23,25)(H,24,27)/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=52.8353 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.507 g/mol | logS: -5.09369 | SlogP: 3.4435 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.023917 | Sterimol/B1: 2.52074 | Sterimol/B2: 2.95059 | Sterimol/B3: 4.033 | |||
| Sterimol/B4: 8.5427 | Sterimol/L: 23.5245 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 753.241 | Positive charged surface: 519.077 | Negative charged surface: 234.165 | Volume: 403.25 | |||
| Hydrophobic surface: 591.33 | Hydrophilic surface: 161.911 | |||||
| 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.