 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | P(OCC1OC(n2c3c(nc2)cc(OC)cc3)C(O)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C13H17N2O8P/c1-21-7-2-3-9-8(4-7)14-6-15(9)13-12(17)11(16)10(23-13)5-22-24(18,19)20/h2-4,6,10-13,16-17H,5H2,1H3,(H2,18,19,20)/p-2/t10-,11+,12+,13-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=27.4363 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 358.243 g/mol | logS: -1.24418 | SlogP: -2.4653 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0523636 | Sterimol/B1: 2.99228 | Sterimol/B2: 3.05401 | Sterimol/B3: 3.93098 | |||
| Sterimol/B4: 5.48105 | Sterimol/L: 18.3364 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 527.186 | Positive charged surface: 310.13 | Negative charged surface: 217.057 | Volume: 280.125 | |||
| Hydrophobic surface: 316.823 | Hydrophilic surface: 210.363 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | 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 | ||||
|
