 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | P(OCC1OC(N2C=C(C)C(=O)NC2=O)C(OC)C1C)(=O)([O-])[O-] |
| InChI: | InChI=1/C12H19N2O8P/c1-6-4-14(12(16)13-10(6)15)11-9(20-3)7(2)8(22-11)5-21-23(17,18)19/h4,7-9,11H,5H2,1-3H3,(H,13,15,16)(H2,17,18,19)/p-2/t7-,8+,9-,11-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=-0.813205 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 348.248 g/mol | logS: -0.77048 | SlogP: -2.4069 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.138556 | Sterimol/B1: 3.36879 | Sterimol/B2: 3.44136 | Sterimol/B3: 3.85085 | |||
| Sterimol/B4: 8.73539 | Sterimol/L: 12.9662 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 526.898 | Positive charged surface: 292.073 | Negative charged surface: 234.825 | Volume: 282.125 | |||
| Hydrophobic surface: 266.84 | Hydrophilic surface: 260.058 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
