 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(C)C(O)C(NC(=O)C2(NC(=O)CC2(O)C)C)C(O)C1O |
| InChI: | InChI=1/C13H22N2O7/c1-5-8(17)7(9(18)10(19)22-5)14-11(20)13(3)12(2,21)4-6(16)15-13/h5,7-10,17-19,21H,4H2,1-3H3,(H,14,20)(H,15,16)/t5-,7+,8-,9+,10-,12+,13-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=90.7153 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 318.326 g/mol | logS: -0.31012 | SlogP: -3.0403 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.126052 | Sterimol/B1: 2.43968 | Sterimol/B2: 3.73625 | Sterimol/B3: 4.50212 | |||
| Sterimol/B4: 6.50629 | Sterimol/L: 13.4337 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 510.952 | Positive charged surface: 351.287 | Negative charged surface: 159.665 | Volume: 278.625 | |||
| Hydrophobic surface: 221.194 | Hydrophilic surface: 289.758 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules: no related molecules available.