 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | P(OCC1OC(O)C(NC(=O)C)C(O)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(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)=18.851 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: 0.127423 | Sterimol/B1: 3.09675 | Sterimol/B2: 3.51056 | Sterimol/B3: 4.35281 | |||
| Sterimol/B4: 4.63611 | Sterimol/L: 14.3799 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 462.211 | Positive charged surface: 240.899 | Negative charged surface: 221.312 | Volume: 225.375 | |||
| Hydrophobic surface: 178.561 | Hydrophilic surface: 283.65 | |||||
| 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 | ||||
|
