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| SMILES: | P(OCC1OC(n2c3c(nc2)cc(OC)cc3)C(O)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C13H17N2O8P/c1-21-7-2-3-9-8(4-7)14-6-15(9)13-12(17)11(16)10(23-13)5-22-24(18,19)20/h2-4,6,10-13,16-17H,5H2,1H3,(H2,18,19,20)/p-2/t10-,11+,12-,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=27.3741 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 358.243 g/mol | logS: -1.24418 | SlogP: -2.4653 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0467884 | Sterimol/B1: 2.61775 | Sterimol/B2: 3.36696 | Sterimol/B3: 4.15174 | |||
| Sterimol/B4: 5.82179 | Sterimol/L: 18.023 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 529.136 | Positive charged surface: 303.472 | Negative charged surface: 225.664 | Volume: 283.375 | |||
| Hydrophobic surface: 307.822 | Hydrophilic surface: 221.314 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 3 | 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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