 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | P(OP(OCC1OC(N2C=CC(=O)NC2=O)C(O)C1O)(=O)[O-])(=O)([O-])[O-] |
| InChI: | InChI=1/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=-7.05121 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.137 g/mol | logS: 0.33863 | SlogP: -6.3115 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0657423 | Sterimol/B1: 3.20848 | Sterimol/B2: 3.2271 | Sterimol/B3: 3.68079 | |||
| Sterimol/B4: 8.34717 | Sterimol/L: 14.8602 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 541.917 | Positive charged surface: 218.063 | Negative charged surface: 323.854 | Volume: 271.75 | |||
| Hydrophobic surface: 137.369 | Hydrophilic surface: 404.548 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 5 | 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 | ||||
|
