 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C(=O)C)C1CC2CCC3C(CC(=O)NC4C3CCC4C(OC(=O)C)C)C2(CC1)C |
| InChI: | InChI=1/C24H37NO5/c1-13(29-14(2)26)18-7-8-20-19-6-5-16-11-17(30-15(3)27)9-10-24(16,4)21(19)12-22(28)25-23(18)20/h13,16-21,23H,5-12H2,1-4H3,(H,25,28)/t13-,16-,17+,18+,19+,20-,21-,23+,24+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=111.313 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.562 g/mol | logS: -4.7246 | SlogP: 3.617 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.138851 | Sterimol/B1: 4.47979 | Sterimol/B2: 5.10303 | Sterimol/B3: 5.22512 | |||
| Sterimol/B4: 6.02548 | Sterimol/L: 17.4224 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 666.29 | Positive charged surface: 448.303 | Negative charged surface: 217.987 | Volume: 411.125 | |||
| Hydrophobic surface: 503.283 | Hydrophilic surface: 163.007 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | 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 | ||||
|
Ions/Tautomers related molecules: no related molecules available.