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| SMILES: | P(OCC1OC(n2c3c(nc2)cccc3)C([O-])C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C12H14N2O7P/c15-10-9(5-20-22(17,18)19)21-12(11(10)16)14-6-13-7-3-1-2-4-8(7)14/h1-4,6,9-12,15H,5H2,(H2,17,18,19)/q-1/p-2/t9-,10+,11+,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=55.4241 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 327.209 g/mol | logS: -1.26532 | SlogP: -2.0357 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0538717 | Sterimol/B1: 2.97006 | Sterimol/B2: 3.69909 | Sterimol/B3: 4.2938 | |||
| Sterimol/B4: 4.90221 | Sterimol/L: 16.1293 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 503.865 | Positive charged surface: 234.593 | Negative charged surface: 269.272 | Volume: 257 | |||
| Hydrophobic surface: 276.666 | Hydrophilic surface: 227.199 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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: 0 | Oprea's lead like rule: 1 | ||||
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