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| SMILES: | P(OCC(O)C(O)c1[nH]cnc1)(=O)([O-])[O-] |
| InChI: | InChI=1/C6H11N2O6P/c9-5(2-14-15(11,12)13)6(10)4-1-7-3-8-4/h1,3,5-6,9-10H,2H2,(H,7,8)(H2,11,12,13)/p-2/t5-,6-/m1/s1 |
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Potential Energy Epot(MMFF94)=-26.5507 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 236.12 g/mol | logS: 0.56142 | SlogP: -3.3254 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.087283 | Sterimol/B1: 2.82713 | Sterimol/B2: 3.18598 | Sterimol/B3: 3.29096 | |||
| Sterimol/B4: 4.54881 | Sterimol/L: 12.3769 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 384.653 | Positive charged surface: 215.313 | Negative charged surface: 169.34 | Volume: 173.25 | |||
| Hydrophobic surface: 170.363 | Hydrophilic surface: 214.29 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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