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| SMILES: | O(C(C)(C)C)C(=O)NC(Cc1ncn(c1)COCc1ccccc1)C(=O)[O-] |
| InChI: | InChI=1/C19H25N3O5/c1-19(2,3)27-18(25)21-16(17(23)24)9-15-10-22(12-20-15)13-26-11-14-7-5-4-6-8-14/h4-8,10,12,16H,9,11,13H2,1-3H3,(H,21,25)(H,23,24)/p-1/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=48.3742 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 374.417 g/mol | logS: -3.17441 | SlogP: 1.77587 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.048245 | Sterimol/B1: 2.26515 | Sterimol/B2: 2.86236 | Sterimol/B3: 4.915 | |||
| Sterimol/B4: 8.1782 | Sterimol/L: 20.1047 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 701.658 | Positive charged surface: 451.34 | Negative charged surface: 250.318 | Volume: 364.625 | |||
| Hydrophobic surface: 500.96 | Hydrophilic surface: 200.698 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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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