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| SMILES: | O1C(CO)C(O)C([O-])C1n1cc(nc1)CC([NH3+])C(=O)[O-] |
| InChI: | InChI=1/C11H16N3O6/c12-6(11(18)19)1-5-2-14(4-13-5)10-9(17)8(16)7(3-15)20-10/h2,4,6-10,15-16H,1,3,12H2,(H,18,19)/q-1/t6-,7+,8+,9+,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=30.6137 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 286.264 g/mol | logS: 0.36957 | SlogP: -4.06883 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0662853 | Sterimol/B1: 2.5486 | Sterimol/B2: 3.11736 | Sterimol/B3: 4.22538 | |||
| Sterimol/B4: 5.68365 | Sterimol/L: 14.3844 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 480.506 | Positive charged surface: 303.523 | Negative charged surface: 176.983 | Volume: 242 | |||
| Hydrophobic surface: 204.471 | Hydrophilic surface: 276.035 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 3 | 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: 0 | ||||
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