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| SMILES: | P(O)(O)(=O)CN1CCN(CC[NH2+]CCN(CC[NH2+]CC1)CP(O)(O)=O)CP(O)(O )=O |
| InChI: | InChI=1/C13H34N5O9P3/c19-28(20,21)11-16-5-1-14-3-7-17(12-29(22,23)24)9-10-18(13-30(25,26)27)8-4-15-2-6-16/h14-15H,1-13H2,(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)/p+2 |
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Potential Energy Epot(MMFF94)=25.2897 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 499.379 g/mol | logS: 3.97391 | SlogP: -7.7722 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.150215 | Sterimol/B1: 3.47327 | Sterimol/B2: 4.09661 | Sterimol/B3: 4.88465 | |||
| Sterimol/B4: 9.25349 | Sterimol/L: 16.1742 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 679.453 | Positive charged surface: 467.441 | Negative charged surface: 212.012 | Volume: 419.25 | |||
| Hydrophobic surface: 264.486 | Hydrophilic surface: 414.967 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 9 | Hydrogen bond acceptors: 12 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 0 | ||||||
| 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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