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| SMILES: | P(OCC1OC(n2c3c(nc2)c(ccc3)C)CC1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C13H17N2O6P/c1-8-3-2-4-9-13(8)14-7-15(9)12-5-10(16)11(21-12)6-20-22(17,18)19/h2-4,7,10-12,16H,5-6H2,1H3,(H2,17,18,19)/p-2/t10-,11+,12-/m1/s1 |
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Potential Energy Epot(MMFF94)=36.6088 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 326.245 g/mol | logS: -1.75858 | SlogP: -1.13628 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0702783 | Sterimol/B1: 3.17758 | Sterimol/B2: 3.35491 | Sterimol/B3: 4.38569 | |||
| Sterimol/B4: 5.67735 | Sterimol/L: 16.2133 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 540.339 | Positive charged surface: 291.36 | Negative charged surface: 248.98 | Volume: 273 | |||
| Hydrophobic surface: 323.007 | Hydrophilic surface: 217.332 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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