 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC1CCC2C3C(CCC12C)C1(C(CC(=CC1)C(CCCC(C)C)C(=O)[O-])CC3)C |
| InChI: | InChI=1/C27H44O3/c1-17(2)6-5-7-20(25(29)30)18-12-14-26(3)19(16-18)8-9-21-22-10-11-24(28)27(22,4)15-13-23(21)26/h12,17,19-24,28H,5-11,13-16H2,1-4H3,(H,29,30)/p-1/t19-,20+,21+,22-,23+,24+,26-,27-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=114.325 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.638 g/mol | logS: -8.38533 | SlogP: 5.1187 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0722049 | Sterimol/B1: 2.48203 | Sterimol/B2: 4.03447 | Sterimol/B3: 4.22348 | |||
| Sterimol/B4: 7.84025 | Sterimol/L: 19.9456 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 709.083 | Positive charged surface: 513.711 | Negative charged surface: 195.372 | Volume: 450.75 | |||
| Hydrophobic surface: 530.47 | Hydrophilic surface: 178.613 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
|
