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| SMILES: | O1C(C[NH3+])C([O-])C(O)C([NH3+])C1OC1C(O)C(OC1CO)OC1C(OC2OC( C[NH3+])C([O-])C(O)C2[NH3+])C([NH3+])CC([NH3+])C1O |
| InChI: | InChI=1/C23H44N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-31,34-36H,1-4,24-29H2/q-2/p+6/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)=105.287 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 618.682 g/mol | logS: 2.38722 | SlogP: -12.3197 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.152483 | Sterimol/B1: 3.90728 | Sterimol/B2: 4.38218 | Sterimol/B3: 5.73637 | |||
| Sterimol/B4: 9.3758 | Sterimol/L: 18.2599 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 835.485 | Positive charged surface: 730.28 | Negative charged surface: 105.205 | Volume: 536.125 | |||
| Hydrophobic surface: 360.734 | Hydrophilic surface: 474.751 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 11 | Acid groups: 2 | Basic groups: 6 | |||
| 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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