 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C)C1CC2C(C3CCC(C(CCC(OC)=O)C)C13C)CCC1CC(O)CCC12C |
| InChI: | InChI=1/C26H44O4/c1-16(6-11-24(28)30-5)20-9-10-21-19-8-7-17-14-18(27)12-13-25(17,2)22(19)15-23(29-4)26(20,21)3/h16-23,27H,6-15H2,1-5H3/t16-,17-,18-,19+,20-,21-,22+,23+,25-,26+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=219.605 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 420.634 g/mol | logS: -6.39446 | SlogP: 5.2204 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.275402 | Sterimol/B1: 4.42765 | Sterimol/B2: 4.59316 | Sterimol/B3: 5.88314 | |||
| Sterimol/B4: 8.63098 | Sterimol/L: 14.7958 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 668.892 | Positive charged surface: 533.432 | Negative charged surface: 135.46 | Volume: 435.125 | |||
| Hydrophobic surface: 531.596 | Hydrophilic surface: 137.296 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 10 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.