 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C2C(OC1(C)C)C1OC(OC1OC2C(=O)NCCC(=O)[O-])(C)C |
| InChI: | InChI=1/C15H23NO8/c1-14(2)21-8-9(22-14)11-13(24-15(3,4)23-11)20-10(8)12(19)16-6-5-7(17)18/h8-11,13H,5-6H2,1-4H3,(H,16,19)(H,17,18)/p-1/t8-,9-,10-,11-,13+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=73.2311 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 344.34 g/mol | logS: -2.36253 | SlogP: -1.3609 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.153368 | Sterimol/B1: 2.24681 | Sterimol/B2: 3.48555 | Sterimol/B3: 5.72337 | |||
| Sterimol/B4: 7.32104 | Sterimol/L: 15.4863 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 570.191 | Positive charged surface: 358.217 | Negative charged surface: 211.974 | Volume: 303.75 | |||
| Hydrophobic surface: 310.663 | Hydrophilic surface: 259.528 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
