 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C(=O)C(C)C)C12C(C3C=C(CC4(O)C(C=C(C)C4=O)C3(O)C(C1)C)CO)C2 (C)C |
| InChI: | InChI=1/C24H34O6/c1-12(2)20(27)30-23-9-14(4)24(29)16(18(23)21(23,5)6)8-15(11-25)10-22(28)17(24)7-13(3)19(22)26/h7-8,12,14,16-18,25,28-29H,9-11H2,1-6H3/t14-,16-,17+,18+,22+,23-,24-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=158.553 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.53 g/mol | logS: -2.44871 | SlogP: 2.1662 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.204191 | Sterimol/B1: 2.22652 | Sterimol/B2: 3.46026 | Sterimol/B3: 7.59193 | |||
| Sterimol/B4: 7.99434 | Sterimol/L: 16.6558 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 660.845 | Positive charged surface: 460.859 | Negative charged surface: 199.985 | Volume: 406 | |||
| Hydrophobic surface: 449.565 | Hydrophilic surface: 211.28 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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: 0 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.