 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1CC(C)C(O)CC12OC1C(CCC(C1)C(=O)[O-])C2(O)CO |
| InChI: | InChI=1/C15H24O7/c1-8-6-21-15(5-11(8)17)14(20,7-16)10-3-2-9(13(18)19)4-12(10)22-15/h8-12,16-17,20H,2-7H2,1H3,(H,18,19)/p-1/t8-,9-,10+,11-,12-,14-,15+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=61.079 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 315.342 g/mol | logS: -1.0704 | SlogP: -1.6116 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.263807 | Sterimol/B1: 3.63096 | Sterimol/B2: 4.2198 | Sterimol/B3: 4.57451 | |||
| Sterimol/B4: 6.32978 | Sterimol/L: 12.4129 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 473.345 | Positive charged surface: 340.886 | Negative charged surface: 132.459 | Volume: 281.625 | |||
| Hydrophobic surface: 295.976 | Hydrophilic surface: 177.369 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
