 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | P(OC1OC(CO)C(O)C(O)C1NC(=O)C)(=O)([O-])[O-] |
| InChI: | InChI=1/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-2/t4-,5+,6+,7+,8+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=20.7594 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 299.172 g/mol | logS: 0.93686 | SlogP: -5.2948 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.361823 | Sterimol/B1: 2.40995 | Sterimol/B2: 2.77138 | Sterimol/B3: 5.46505 | |||
| Sterimol/B4: 7.44838 | Sterimol/L: 11.5421 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 456.517 | Positive charged surface: 227.7 | Negative charged surface: 228.817 | Volume: 225.5 | |||
| Hydrophobic surface: 178.145 | Hydrophilic surface: 278.372 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 3 | 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: 0 | ||||
|
