 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | SCC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-] |
| InChI: | InChI=1/C16H23NO4S/c1-10(2)7-12(9-22)15(19)17-14(16(20)21)8-11-3-5-13(18)6-4-11/h3-6,10,12,14,18,22H,7-9H2,1-2H3,(H,17,19)(H,20,21)/p-1/t12-,14+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=48.1456 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 324.421 g/mol | logS: -4.10463 | SlogP: 0.76147 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.113901 | Sterimol/B1: 2.51491 | Sterimol/B2: 4.73389 | Sterimol/B3: 5.7966 | |||
| Sterimol/B4: 6.29406 | Sterimol/L: 14.2881 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 564.587 | Positive charged surface: 334.007 | Negative charged surface: 230.58 | Volume: 313 | |||
| Hydrophobic surface: 338.912 | Hydrophilic surface: 225.675 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
