 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(O)C([O-])C([NH2+]C)C1OC1C(O)(CO)C(OC1OC)C |
| InChI: | InChI=1/C14H26NO9/c1-6-14(20,5-17)11(13(21-3)22-6)24-12-8(15-2)10(19)9(18)7(4-16)23-12/h6-13,15-18,20H,4-5H2,1-3H3/q-1/p+1/t6-,7+,8-,9-,10+,11-,12-,13-,14+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=78.4944 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 353.368 g/mol | logS: 0.65118 | SlogP: -4.0748 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.332698 | Sterimol/B1: 2.52423 | Sterimol/B2: 3.75046 | Sterimol/B3: 6.32176 | |||
| Sterimol/B4: 7.07272 | Sterimol/L: 12.158 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 556 | Positive charged surface: 441.807 | Negative charged surface: 114.193 | Volume: 313.125 | |||
| Hydrophobic surface: 336.07 | Hydrophilic surface: 219.93 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 8 | Acid groups: 1 | Basic groups: 1 | |||
| Chiral centers: 9 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
|
