 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | P(OCC1OC(N2C=C(C#C)C(=O)NC2=O)C(O)C1)(=O)([O-])[O-] |
| InChI: | InChI=1/C11H13N2O8P/c1-2-6-4-13(11(16)12-9(6)15)10-8(14)3-7(21-10)5-20-22(17,18)19/h1,4,7-8,10,14H,3,5H2,(H,12,15,16)(H2,17,18,19)/p-2/t7-,8+,10+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=6.90568 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 330.189 g/mol | logS: -1.13482 | SlogP: -3.69369 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.146562 | Sterimol/B1: 2.20271 | Sterimol/B2: 3.10407 | Sterimol/B3: 5.65543 | |||
| Sterimol/B4: 6.61296 | Sterimol/L: 15.7949 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 520.919 | Positive charged surface: 223.404 | Negative charged surface: 297.515 | Volume: 255.75 | |||
| Hydrophobic surface: 217.749 | Hydrophilic surface: 303.17 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
|
