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| SMILES: | O1C(C[NH3+])C([O-])C(O)C([NH3+])C1OC1C(O)C(OC1CO)OC1C(OC2OC( CO)C(O)C(O)C2[NH3+])C([NH3+])CC([NH3+])C1O |
| InChI: | InChI=1/C23H44N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-31,33-36H,1-4,24-28H2/q-1/p+5/t5-,6-,7+,8+,9+,10-,11-,12-,13-,14-,15+,16+,17-,18-,19-,20+,21-,22-,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=142.458 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 619.666 g/mol | logS: 2.32825 | SlogP: -12.0075 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.146572 | Sterimol/B1: 3.85497 | Sterimol/B2: 4.36936 | Sterimol/B3: 5.83168 | |||
| Sterimol/B4: 9.62268 | Sterimol/L: 17.4648 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 827.516 | Positive charged surface: 716.649 | Negative charged surface: 110.868 | Volume: 532.625 | |||
| Hydrophobic surface: 371.099 | Hydrophilic surface: 456.417 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 13 | Acid groups: 1 | Basic groups: 5 | |||
| Chiral centers: 19 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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