 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | P(OCC1OC(O)C(NC(O)C)C(O)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C8H18NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h3-13H,2H2,1H3,(H2,14,15,16)/p-2/t3-,4-,5+,6+,7-,8-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=14.4738 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 301.188 g/mol | logS: 1.34445 | SlogP: -5.503 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.193703 | Sterimol/B1: 2.26418 | Sterimol/B2: 2.61702 | Sterimol/B3: 4.67177 | |||
| Sterimol/B4: 6.66739 | Sterimol/L: 13.3938 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 455.88 | Positive charged surface: 248.04 | Negative charged surface: 207.841 | Volume: 228.5 | |||
| Hydrophobic surface: 152.208 | Hydrophilic surface: 303.672 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
|
