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| SMILES: | O(C(C)(C)C)C(=O)NC(CCC\N=C(/NC(OC(C)(C)C)=O)\N)C(=O)[O-] |
| InChI: | InChI=1/C16H30N4O6/c1-15(2,3)25-13(23)19-10(11(21)22)8-7-9-18-12(17)20-14(24)26-16(4,5)6/h10H,7-9H2,1-6H3,(H,19,23)(H,21,22)(H3,17,18,20,24)/p-1/t10-/m0/s1 |
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Potential Energy Epot(MMFF94)=-17.6194 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 373.43 g/mol | logS: -3.1417 | SlogP: 0.2492 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.205715 | Sterimol/B1: 2.42964 | Sterimol/B2: 2.62752 | Sterimol/B3: 6.08313 | |||
| Sterimol/B4: 9.60028 | Sterimol/L: 15.0795 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 620.614 | Positive charged surface: 418.624 | Negative charged surface: 201.99 | Volume: 360.625 | |||
| Hydrophobic surface: 316.782 | Hydrophilic surface: 303.832 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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