 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC1CCC2C3C(CCC12C)C(C(=O)[O-])C(CC3)CC |
| InChI: | InChI=1/C17H28O3/c1-3-10-4-5-11-12(15(10)16(19)20)8-9-17(2)13(11)6-7-14(17)18/h10-15,18H,3-9H2,1-2H3,(H,19,20)/p-1/t10-,11-,12+,13+,14+,15+,17+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=62.4282 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 279.4 g/mol | logS: -4.05101 | SlogP: 1.9759 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.106603 | Sterimol/B1: 3.29263 | Sterimol/B2: 3.47632 | Sterimol/B3: 3.63507 | |||
| Sterimol/B4: 6.07082 | Sterimol/L: 14.4488 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 488.913 | Positive charged surface: 340.821 | Negative charged surface: 148.092 | Volume: 287.5 | |||
| Hydrophobic surface: 349.506 | Hydrophilic surface: 139.407 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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 | ||||
|
