 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(Oc1cc2CCC3C4CCC(=O)C4(CCC3c2cc1)C)(=O)(=O)[O-] |
| InChI: | InChI=1/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/p-1/t14-,15-,16-,18+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=66.6589 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 349.427 g/mol | logS: -4.7289 | SlogP: 2.95077 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0996078 | Sterimol/B1: 2.00964 | Sterimol/B2: 3.40804 | Sterimol/B3: 5.07669 | |||
| Sterimol/B4: 5.53713 | Sterimol/L: 16.8647 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 535.33 | Positive charged surface: 296.544 | Negative charged surface: 238.785 | Volume: 308.125 | |||
| Hydrophobic surface: 357.884 | Hydrophilic surface: 177.446 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
