 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC1C(CO)C(O)C(O)C([O-])C1[NH2+]C1C=C(CO)C(O)C(O)C1O |
| InChI: | InChI=1/C14H24NO9/c16-2-4-1-6(11(21)13(23)8(4)18)15-7-9(19)5(3-17)10(20)14(24)12(7)22/h1,5-21,23-24H,2-3H2/q-1/p+1/t5-,6+,7+,8-,9+,10-,11+,12+,13-,14-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=35.0784 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 351.352 g/mol | logS: 1.52883 | SlogP: -6.1941 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.102577 | Sterimol/B1: 2.40626 | Sterimol/B2: 4.517 | Sterimol/B3: 4.65799 | |||
| Sterimol/B4: 5.14653 | Sterimol/L: 14.7533 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 532.52 | Positive charged surface: 379.488 | Negative charged surface: 153.032 | Volume: 298.25 | |||
| Hydrophobic surface: 221.129 | Hydrophilic surface: 311.391 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 8 | Acid groups: 1 | Basic groups: 1 | |||
| Chiral centers: 10 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
