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| SMILES: | O1C(C(O)CO)/C(=N\C(CC(=O)N)C(=O)[O-])/C(=N/C(CC(=O)N)C(=O)[O -])/C1=O |
| InChI: | InChI=1/C14H18N4O10/c15-7(21)1-4(12(23)24)17-9-10(14(27)28-11(9)6(20)3-19)18-5(13(25)26)2-8(16)22/h4-6,11,19-20H,1-3H2,(H2,15,21)(H2,16,22)(H,23,24)(H,25,26)/p-2/b17-9-,18-10-/t4-,5+,6-,11+/m1/s1 |
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Potential Energy Epot(MMFF94)=107.654 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.3 g/mol | logS: -1.42825 | SlogP: -6.8652 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.246348 | Sterimol/B1: 3.49422 | Sterimol/B2: 4.41874 | Sterimol/B3: 4.7042 | |||
| Sterimol/B4: 8.47149 | Sterimol/L: 12.4157 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 606.739 | Positive charged surface: 342.767 | Negative charged surface: 263.972 | Volume: 319.375 | |||
| Hydrophobic surface: 115.857 | Hydrophilic surface: 490.882 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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