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| SMILES: | O1CC(NC(=O)C([NH3+])C)C(O)C(N)C1O |
| InChI: | InChI=1/C8H17N3O4/c1-3(9)7(13)11-4-2-15-8(14)5(10)6(4)12/h3-6,8,12,14H,2,9-10H2,1H3,(H,11,13)/p+1/t3-,4+,5-,6+,8+/m1/s1 |
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Potential Energy Epot(MMFF94)=45.8044 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 220.249 g/mol | logS: 0.78422 | SlogP: -3.8616 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.126743 | Sterimol/B1: 2.25505 | Sterimol/B2: 3.30779 | Sterimol/B3: 3.88109 | |||
| Sterimol/B4: 4.82322 | Sterimol/L: 12.9712 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 428.169 | Positive charged surface: 333.64 | Negative charged surface: 94.5293 | Volume: 202.625 | |||
| Hydrophobic surface: 163.418 | Hydrophilic surface: 264.751 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| 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: 1 | ||||
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