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| SMILES: | Clc1cc(nc2n(cnc12)C1OC(CO)C(O)C1[O-])NC(OCC)=O |
| InChI: | InChI=1/C14H16ClN4O6/c1-2-24-14(23)18-8-3-6(15)9-12(17-8)19(5-16-9)13-11(22)10(21)7(4-20)25-13/h3,5,7,10-11,13,20-21H,2,4H2,1H3,(H,17,18,23)/q-1/t7-,10+,11+,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=36.6744 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 371.757 g/mol | logS: -2.96529 | SlogP: 0.7983 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0627064 | Sterimol/B1: 2.526 | Sterimol/B2: 3.78963 | Sterimol/B3: 4.13406 | |||
| Sterimol/B4: 9.54539 | Sterimol/L: 15.2466 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 587.658 | Positive charged surface: 353.627 | Negative charged surface: 234.03 | Volume: 304.625 | |||
| Hydrophobic surface: 350.864 | Hydrophilic surface: 236.794 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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