 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | P(OP(OP(OCC1OC(N2C=CC(=O)NC2=O)C(O)C1O)(=O)[O-])(=O)[O-])(=O )([O-])[O-] |
| InChI: | InChI=1/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6+,7-,8+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=0.762154 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 480.108 g/mol | logS: 0.47953 | SlogP: -7.8967 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0600362 | Sterimol/B1: 2.65028 | Sterimol/B2: 2.82935 | Sterimol/B3: 4.32718 | |||
| Sterimol/B4: 7.78561 | Sterimol/L: 16.8709 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 624.514 | Positive charged surface: 222.947 | Negative charged surface: 401.568 | Volume: 309.625 | |||
| Hydrophobic surface: 138.928 | Hydrophilic surface: 485.586 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 7 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
