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| SMILES: | P(OCc1cnc(C)c(O)c1/C(=N\CC(=O)[O-])/N)(=O)([O-])[O-] |
| InChI: | InChI=1/C10H14N3O7P/c1-5-9(16)8(10(11)13-3-7(14)15)6(2-12-5)4-20-21(17,18)19/h2,16H,3-4H2,1H3,(H2,11,13)(H,14,15)(H2,17,18,19)/p-3 |
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Potential Energy Epot(MMFF94)=25.4318 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 316.186 g/mol | logS: -0.383 | SlogP: -3.90768 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0788074 | Sterimol/B1: 2.26878 | Sterimol/B2: 3.19739 | Sterimol/B3: 3.27845 | |||
| Sterimol/B4: 8.58139 | Sterimol/L: 14.3232 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 483.163 | Positive charged surface: 228.071 | Negative charged surface: 255.092 | Volume: 244.75 | |||
| Hydrophobic surface: 198.861 | Hydrophilic surface: 284.302 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 5 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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