 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | P(OCC1OC(n2c3ncnc(N)c3nc2)C(OCc2ccccc2)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C17H20N5O7P/c18-15-12-16(20-8-19-15)22(9-21-12)17-14(27-6-10-4-2-1-3-5-10)13(23)11(29-17)7-28-30(24,25)26/h1-5,8-9,11,13-14,17,23H,6-7H2,(H2,18,19,20)(H2,24,25,26)/p-2/t11-,13-,14+,17-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=34.5877 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 435.333 g/mol | logS: -3.00638 | SlogP: -1.6108 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.157773 | Sterimol/B1: 2.26641 | Sterimol/B2: 3.62156 | Sterimol/B3: 4.77917 | |||
| Sterimol/B4: 9.33325 | Sterimol/L: 16.4346 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 643.981 | Positive charged surface: 375.546 | Negative charged surface: 268.435 | Volume: 356.75 | |||
| Hydrophobic surface: 338.23 | Hydrophilic surface: 305.751 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | 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: 1 | Oprea's lead like rule: 1 | ||||
|
