 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC12C(CC(=O)C(=C1)C(C)C)C1(C(CC2)C(CCC1)(C(=O)[O-])C)C |
| InChI: | InChI=1/C20H30O4/c1-12(2)13-11-20(24)9-6-15-18(3,16(20)10-14(13)21)7-5-8-19(15,4)17(22)23/h11-12,15-16,24H,5-10H2,1-4H3,(H,22,23)/p-1/t15-,16+,18+,19-,20+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=84.907 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 333.448 g/mol | logS: -4.1955 | SlogP: 2.2453 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.134335 | Sterimol/B1: 2.68711 | Sterimol/B2: 4.35544 | Sterimol/B3: 4.69129 | |||
| Sterimol/B4: 5.24583 | Sterimol/L: 15.1134 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 539.77 | Positive charged surface: 360.668 | Negative charged surface: 179.102 | Volume: 337.125 | |||
| Hydrophobic surface: 357.578 | Hydrophilic surface: 182.192 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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 | ||||
|
