 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | P(OCC1OC(Nc2ccccc2C(=O)[O-])C(O)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C12H16NO9P/c14-9-8(5-21-23(18,19)20)22-11(10(9)15)13-7-4-2-1-3-6(7)12(16)17/h1-4,8-11,13-15H,5H2,(H,16,17)(H2,18,19,20)/p-3/t8-,9+,10-,11+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=66.0505 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 346.208 g/mol | logS: -0.9064 | SlogP: -4.3162 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.104325 | Sterimol/B1: 3.25462 | Sterimol/B2: 4.2699 | Sterimol/B3: 4.36705 | |||
| Sterimol/B4: 4.96532 | Sterimol/L: 15.622 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 512.401 | Positive charged surface: 219.614 | Negative charged surface: 292.787 | Volume: 267.375 | |||
| Hydrophobic surface: 214.121 | Hydrophilic surface: 298.28 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 5 | 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: 0 | ||||
|
