 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | P(OC1CC(OC1COP(=O)([O-])[O-])N1C=C(C)C(=O)NC1=O)(=O)([O-])[O -] |
| InChI: | InChI=1/C10H16N2O11P2/c1-5-3-12(10(14)11-9(5)13)8-2-6(23-25(18,19)20)7(22-8)4-21-24(15,16)17/h3,6-8H,2,4H2,1H3,(H,11,13,14)(H2,15,16,17)(H2,18,19,20)/p-4/t6-,7+,8+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=-21.0231 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.157 g/mol | logS: -0.15415 | SlogP: -5.5242 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0901739 | Sterimol/B1: 2.97558 | Sterimol/B2: 3.89489 | Sterimol/B3: 4.8692 | |||
| Sterimol/B4: 7.92563 | Sterimol/L: 12.9214 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 551.599 | Positive charged surface: 209.864 | Negative charged surface: 341.735 | Volume: 280.875 | |||
| Hydrophobic surface: 169.096 | Hydrophilic surface: 382.503 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
