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| SMILES: | OC(C(N)C(=O)NC(CCC(=O)N)C(=O)[O-])C |
| InChI: | InChI=1/C9H17N3O5/c1-4(13)7(11)8(15)12-5(9(16)17)2-3-6(10)14/h4-5,7,13H,2-3,11H2,1H3,(H2,10,14)(H,12,15)(H,16,17)/p-1/t4-,5+,7-/m1/s1 |
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Potential Energy Epot(MMFF94)=38.5392 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 246.243 g/mol | logS: -0.19768 | SlogP: -3.8053 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0758262 | Sterimol/B1: 2.62826 | Sterimol/B2: 3.54737 | Sterimol/B3: 3.697 | |||
| Sterimol/B4: 6.55871 | Sterimol/L: 12.5337 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 458.196 | Positive charged surface: 283.773 | Negative charged surface: 174.423 | Volume: 218.375 | |||
| Hydrophobic surface: 142.858 | Hydrophilic surface: 315.338 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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