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| SMILES: | O(C(C)(C)C)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)[O-])C |
| InChI: | InChI=1/C19H27N3O6/c1-12(21-18(27)28-19(2,3)4)16(25)22-14(17(26)20-11-15(23)24)10-13-8-6-5-7-9-13/h5-9,12,14H,10-11H2,1-4H3,(H,20,26)(H,21,27)(H,22,25)(H,23,24)/p-1/t12-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=52.6298 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 392.432 g/mol | logS: -3.57957 | SlogP: -0.50683 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0626118 | Sterimol/B1: 2.03264 | Sterimol/B2: 3.76797 | Sterimol/B3: 3.88579 | |||
| Sterimol/B4: 9.29613 | Sterimol/L: 19.263 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 694.55 | Positive charged surface: 429.331 | Negative charged surface: 265.219 | Volume: 378.375 | |||
| Hydrophobic surface: 441.469 | Hydrophilic surface: 253.081 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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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