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| SMILES: | O1C(CN)C(O)C(O)C([NH3+])C1OC1C(O)C(O)C([NH3+])CC1[NH3+] |
| InChI: | InChI=1/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2/p+3/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1 |
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Potential Energy Epot(MMFF94)=105.516 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 325.386 g/mol | logS: 1.86189 | SlogP: -7.266 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0994655 | Sterimol/B1: 2.88201 | Sterimol/B2: 3.75372 | Sterimol/B3: 3.94872 | |||
| Sterimol/B4: 6.39168 | Sterimol/L: 13.7687 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 523.141 | Positive charged surface: 460.25 | Negative charged surface: 62.891 | Volume: 295.25 | |||
| Hydrophobic surface: 178.931 | Hydrophilic surface: 344.21 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 3 | |||
| Chiral centers: 10 | ||||||
| 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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