 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC1CC2CCC3C4CCC(C(CCC(=O)[O-])C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16+,17-,18-,19-,20-,21-,23-,24-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=90.0938 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 375.573 g/mol | logS: -8.49586 | SlogP: 4.1724 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.170254 | Sterimol/B1: 2.42009 | Sterimol/B2: 4.14156 | Sterimol/B3: 5.74861 | |||
| Sterimol/B4: 6.55587 | Sterimol/L: 17.9429 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 611.479 | Positive charged surface: 429.115 | Negative charged surface: 182.365 | Volume: 400.25 | |||
| Hydrophobic surface: 433.814 | Hydrophilic surface: 177.665 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
