 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(Oc1cc2CCC3C4CC(=O)C(O)C4(CCC3c2cc1)C)(=O)(=O)[O-] |
| InChI: | InChI=1/C18H22O6S/c1-18-7-6-13-12-5-3-11(24-25(21,22)23)8-10(12)2-4-14(13)15(18)9-16(19)17(18)20/h3,5,8,13-15,17,20H,2,4,6-7,9H2,1H3,(H,21,22,23)/p-1/t13-,14-,15+,17+,18+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=80.1681 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 365.426 g/mol | logS: -4.64444 | SlogP: 1.92157 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0708153 | Sterimol/B1: 1.969 | Sterimol/B2: 3.66949 | Sterimol/B3: 4.92267 | |||
| Sterimol/B4: 4.9386 | Sterimol/L: 17.2768 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 550.018 | Positive charged surface: 296.546 | Negative charged surface: 253.472 | Volume: 319.25 | |||
| Hydrophobic surface: 324.676 | Hydrophilic surface: 225.342 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 3 | 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 | ||||
|
