 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C(=O)C)C1CC2(C(C3CCc4c(ccc(O)c4)C13O)CCC2=O)C |
| InChI: | InChI=1/C20H24O5/c1-11(21)25-18-10-19(2)15(7-8-17(19)23)16-5-3-12-9-13(22)4-6-14(12)20(16,18)24/h4,6,9,15-16,18,22,24H,3,5,7-8,10H2,1-2H3/t15-,16+,18-,19-,20+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=137.516 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 344.407 g/mol | logS: -2.93397 | SlogP: 2.77447 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.132223 | Sterimol/B1: 2.41171 | Sterimol/B2: 2.7082 | Sterimol/B3: 4.20612 | |||
| Sterimol/B4: 9.75107 | Sterimol/L: 13.9263 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 543.049 | Positive charged surface: 347.654 | Negative charged surface: 195.394 | Volume: 321.25 | |||
| Hydrophobic surface: 391.021 | Hydrophilic surface: 152.028 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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: 0 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.