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| SMILES: | P(OCC1OC([n+]2c-3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c(N)c-3n c2)C([O-])C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C15H22N5O14P2/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(33-14)1-31-35(25,26)27)20(3-17-7)15-11(24)9(22)6(34-15)2-32-36(28,29)30/h3-6,8-11,14-16,21-23H,1-2H2,(H4,25,26,27,28,29,30)/q-1/p-3/t5-,6-,8+,9+,10+,11+,14-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=73.284 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 555.286 g/mol | logS: -0.32965 | SlogP: -8.3296 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0532172 | Sterimol/B1: 3.81769 | Sterimol/B2: 4.29908 | Sterimol/B3: 4.74936 | |||
| Sterimol/B4: 5.64785 | Sterimol/L: 22.4889 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 717.503 | Positive charged surface: 362.365 | Negative charged surface: 355.138 | Volume: 398.875 | |||
| Hydrophobic surface: 244.748 | Hydrophilic surface: 472.755 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 9 | Acid groups: 7 | Basic groups: 1 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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