 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | P(OCC1OC(NC(=O)CNC=O)C(O)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C8H15N2O9P/c11-3-9-1-5(12)10-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H,9,11)(H,10,12)(H2,15,16,17)/p-2/t4-,6+,7-,8+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=18.7438 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 312.171 g/mol | logS: 0.67283 | SlogP: -5.9296 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0573565 | Sterimol/B1: 2.53634 | Sterimol/B2: 4.31146 | Sterimol/B3: 4.52997 | |||
| Sterimol/B4: 4.94494 | Sterimol/L: 16.5204 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 493.084 | Positive charged surface: 270.882 | Negative charged surface: 222.201 | Volume: 231.375 | |||
| Hydrophobic surface: 136.038 | Hydrophilic surface: 357.046 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
