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| SMILES: | P(OCC1OC(\N=C(\N)/CNC=O)C(O)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C8H16N3O8P/c9-5(1-10-3-12)11-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H2,9,11)(H,10,12)(H2,15,16,17)/p-2/t4-,6+,7+,8-/m1/s1 |
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Potential Energy Epot(MMFF94)=31.6288 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 311.187 g/mol | logS: 0.47207 | SlogP: -5.6886 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.1328 | Sterimol/B1: 3.47596 | Sterimol/B2: 4.25832 | Sterimol/B3: 4.50245 | |||
| Sterimol/B4: 5.06508 | Sterimol/L: 14.2835 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 510.905 | Positive charged surface: 297.102 | Negative charged surface: 213.803 | Volume: 238.5 | |||
| Hydrophobic surface: 131.448 | Hydrophilic surface: 379.457 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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: 1 | Oprea's lead like rule: 0 | ||||
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