 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| 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 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=128.397 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: 0.168261 | Sterimol/B1: 4.16057 | Sterimol/B2: 4.36852 | Sterimol/B3: 5.99784 | |||
| Sterimol/B4: 9.40736 | Sterimol/L: 16.6315 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 815.467 | Positive charged surface: 723.398 | Negative charged surface: 92.0696 | Volume: 534.25 | |||
| Hydrophobic surface: 362.796 | Hydrophilic surface: 452.671 | |||||
| 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 | ||||
|
