 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C(=O)C)C1CCC2(C(CCC3=C2CCC2(C)C(C(CCC(C(C)C)=C)C(=O)[O-])C (O)CC23C)C1(C)C)C |
| InChI: | InChI=1/C33H52O5/c1-19(2)20(3)10-11-22(29(36)37)28-25(35)18-33(9)24-12-13-26-30(5,6)27(38-21(4)34)15-16-31(26,7)23(24)14-17-32(28,33)8/h19,22,25-28,35H,3,10-18H2,1-2,4-9H3,(H,36,37)/p-1/t22-,25+,26-,27-,28-,31+,32+,33-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=119.41 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 527.766 g/mol | logS: -8.05063 | SlogP: 5.9967 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0721383 | Sterimol/B1: 2.96679 | Sterimol/B2: 4.09493 | Sterimol/B3: 4.10929 | |||
| Sterimol/B4: 8.28093 | Sterimol/L: 21.3386 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 805.801 | Positive charged surface: 536.559 | Negative charged surface: 269.242 | Volume: 557.125 | |||
| Hydrophobic surface: 557.84 | Hydrophilic surface: 247.961 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
|
