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| SMILES: | O1C(C(O)C(O)C[NH3+])C(NC(=O)C)C([NH3+])C=C1C(=O)[O-] |
| InChI: | InChI=1/C11H19N3O6/c1-4(15)14-8-5(13)2-7(11(18)19)20-10(8)9(17)6(16)3-12/h2,5-6,8-10,16-17H,3,12-13H2,1H3,(H,14,15)(H,18,19)/p+1/t5-,6-,8-,9-,10+/m1/s1 |
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Potential Energy Epot(MMFF94)=25.2882 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 290.296 g/mol | logS: 0.30331 | SlogP: -5.9021 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.114878 | Sterimol/B1: 2.21959 | Sterimol/B2: 2.36714 | Sterimol/B3: 4.5359 | |||
| Sterimol/B4: 8.86064 | Sterimol/L: 12.6427 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 489.489 | Positive charged surface: 345.236 | Negative charged surface: 144.253 | Volume: 254.75 | |||
| Hydrophobic surface: 199.584 | Hydrophilic surface: 289.905 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 2 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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