 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CC(O)CC1=O)CCC1C2C(=CC(CC2OC(=O)C(CC)(CC)CC)C)C=CC1C |
| InChI: | InChI=1/C27H42O5/c1-6-27(7-2,8-3)26(30)32-23-14-17(4)13-19-10-9-18(5)22(25(19)23)12-11-21-15-20(28)16-24(29)31-21/h9-10,13,17-18,20-23,25,28H,6-8,11-12,14-16H2,1-5H3/t17-,18-,20-,21-,22-,23+,25-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=102.542 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 446.628 g/mol | logS: -5.45996 | SlogP: 5.3658 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.180834 | Sterimol/B1: 2.89021 | Sterimol/B2: 3.83769 | Sterimol/B3: 6.38058 | |||
| Sterimol/B4: 9.53457 | Sterimol/L: 16.0383 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 727.992 | Positive charged surface: 493.227 | Negative charged surface: 234.765 | Volume: 462.125 | |||
| Hydrophobic surface: 506.881 | Hydrophilic surface: 221.111 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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.