 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C2(C(OC1(C)C)CC1C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C)/C(/O)=C\C =O |
| InChI: | InChI=1/C25H36O5/c1-22(2)29-21-14-19-17-6-5-15-13-16(27)7-10-23(15,3)18(17)8-11-24(19,4)25(21,30-22)20(28)9-12-26/h5,9,12,16-19,21,27-28H,6-8,10-11,13-14H2,1-4H3/b20-9+/t16-,17-,18+,19+,21-,23+,24+,25-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=171.074 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.558 g/mol | logS: -4.97445 | SlogP: 4.4511 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.143726 | Sterimol/B1: 2.2438 | Sterimol/B2: 2.37867 | Sterimol/B3: 6.13575 | |||
| Sterimol/B4: 6.89916 | Sterimol/L: 15.9353 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 608.259 | Positive charged surface: 422.815 | Negative charged surface: 185.444 | Volume: 404.375 | |||
| Hydrophobic surface: 401.102 | Hydrophilic surface: 207.157 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
