 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC(C(NC(=O)C)C(O)CC(=O)C(O)=O)C(O)C(O)CO |
| InChI: | InChI=1/C11H19NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21)/t5-,7+,8+,9+,10-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=97.2146 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 309.271 g/mol | logS: 1.03312 | SlogP: -4.0292 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0952384 | Sterimol/B1: 2.25904 | Sterimol/B2: 3.0501 | Sterimol/B3: 3.83798 | |||
| Sterimol/B4: 7.50324 | Sterimol/L: 16.6258 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 518.748 | Positive charged surface: 329.725 | Negative charged surface: 189.023 | Volume: 259 | |||
| Hydrophobic surface: 184.628 | Hydrophilic surface: 334.12 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules
