 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C2C3C(C)C(O)CCC3(CCC2C(C(=O)[O-])(C)C1=O)C |
| InChI: | InChI=1/C16H24O5/c1-8-10(17)5-7-15(2)6-4-9-12(11(8)15)21-14(20)16(9,3)13(18)19/h8-12,17H,4-7H2,1-3H3,(H,18,19)/p-1/t8-,9-,10+,11+,12+,15-,16+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=69.736 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 295.355 g/mol | logS: -2.72551 | SlogP: 0.4913 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.23183 | Sterimol/B1: 2.50686 | Sterimol/B2: 2.64891 | Sterimol/B3: 5.31891 | |||
| Sterimol/B4: 6.71842 | Sterimol/L: 12.8178 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 465.542 | Positive charged surface: 287.616 | Negative charged surface: 177.926 | Volume: 279.625 | |||
| Hydrophobic surface: 271.072 | Hydrophilic surface: 194.47 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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 | ||||
|
