 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | P(OCc1c[nH+]c(C)c([O-])c1C[NH2+]C(C(O)C)C(=O)[O-])(=O)([O-]) [O-] |
| InChI: | InChI=1/C12H19N2O8P/c1-6-11(16)9(4-14-10(7(2)15)12(17)18)8(3-13-6)5-22-23(19,20)21/h3,7,10,14-16H,4-5H2,1-2H3,(H,17,18)(H2,19,20,21)/p-2/t7-,10+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=-13.9565 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 348.248 g/mol | logS: -0.11295 | SlogP: -4.67648 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.102314 | Sterimol/B1: 3.13969 | Sterimol/B2: 3.18972 | Sterimol/B3: 3.73046 | |||
| Sterimol/B4: 8.86902 | Sterimol/L: 13.1754 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 522.979 | Positive charged surface: 267.899 | Negative charged surface: 255.08 | Volume: 282.375 | |||
| Hydrophobic surface: 199.342 | Hydrophilic surface: 323.637 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 6 | Basic groups: 2 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
|
