 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C(=O)C)C1CCC2(C(CCC3(C2CC=C2C4C(C)C(CCC4(CCC23C)C(=O)[O-]) C)C)C1(C)C)C |
| InChI: | InChI=1/C32H50O4/c1-19-11-16-32(27(34)35)18-17-30(7)22(26(32)20(19)2)9-10-24-29(6)14-13-25(36-21(3)33)28(4,5)23(29)12-15-31(24,30)8/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/p-1/t19-,20-,23-,24+,25+,26+,29+,30-,31-,32+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=170.203 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 497.74 g/mol | logS: -9.50027 | SlogP: 6.3256 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.128941 | Sterimol/B1: 2.47011 | Sterimol/B2: 4.24099 | Sterimol/B3: 4.93357 | |||
| Sterimol/B4: 7.91576 | Sterimol/L: 18.4464 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 718.052 | Positive charged surface: 496.045 | Negative charged surface: 222.007 | Volume: 524.25 | |||
| Hydrophobic surface: 535.587 | Hydrophilic surface: 182.465 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 2 | 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: 0 | ||||
|
