 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC1CC2C(=CC1(C=C)C)CCC1C(CCCC12C)(C(=O)[O-])C |
| InChI: | InChI=1/C20H30O3/c1-5-18(2)12-13-7-8-15-19(3,14(13)11-16(18)21)9-6-10-20(15,4)17(22)23/h5,12,14-16,21H,1,6-11H2,2-4H3,(H,22,23)/p-1/t14-,15-,16+,18+,19+,20-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=86.8365 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 317.449 g/mol | logS: -4.21478 | SlogP: 2.8423 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.193274 | Sterimol/B1: 2.20352 | Sterimol/B2: 3.29641 | Sterimol/B3: 5.50831 | |||
| Sterimol/B4: 6.03207 | Sterimol/L: 14.7574 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 520.545 | Positive charged surface: 344.651 | Negative charged surface: 175.894 | Volume: 330.5 | |||
| Hydrophobic surface: 340.327 | Hydrophilic surface: 180.218 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
