 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | P(Oc1ccccc1)(OCC1OC(N2C=C(C)C(=O)NC2=O)C=C1)(=O)NCCC |
| InChI: | InChI=1/C19H24N3O6P/c1-3-11-20-29(25,28-15-7-5-4-6-8-15)26-13-16-9-10-17(27-16)22-12-14(2)18(23)21-19(22)24/h4-10,12,16-17H,3,11,13H2,1-2H3,(H,20,25)(H,21,23,24)/t16-,17+,29+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=5.79087 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.39 g/mol | logS: -2.95123 | SlogP: 1.8562 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0513233 | Sterimol/B1: 2.49761 | Sterimol/B2: 2.87648 | Sterimol/B3: 4.25041 | |||
| Sterimol/B4: 10.9635 | Sterimol/L: 18.4315 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 698.86 | Positive charged surface: 420.57 | Negative charged surface: 278.29 | Volume: 378.75 | |||
| Hydrophobic surface: 475.948 | Hydrophilic surface: 222.912 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 0 | 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: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.