 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | P(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1[NH3+])(=O)([O-])[O-] |
| InChI: | InChI=1/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)14)8-2-6(11)7(20-8)4-19-21(16,17)18/h3,6-8H,2,4,11H2,1H3,(H,12,14,15)(H2,16,17,18)/p-1/t6-,7-,8-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=-97.0099 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 320.218 g/mol | logS: -0.09304 | SlogP: -4.0574 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.148975 | Sterimol/B1: 1.969 | Sterimol/B2: 3.55745 | Sterimol/B3: 3.88997 | |||
| Sterimol/B4: 7.36037 | Sterimol/L: 13.7028 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 479.219 | Positive charged surface: 266.614 | Negative charged surface: 212.605 | Volume: 249.375 | |||
| Hydrophobic surface: 209.609 | Hydrophilic surface: 269.61 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 3 | Basic groups: 1 | |||
| 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 | ||||
|
