 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C2C(CC3C(C2)(CCCC3=C)C)C(CN(CC(O)C(O)C(O)C(O)CO)C)C1=O |
| InChI: | InChI=1/C22H37NO7/c1-12-5-4-6-22(2)8-18-13(7-15(12)22)14(21(29)30-18)9-23(3)10-16(25)19(27)20(28)17(26)11-24/h13-20,24-28H,1,4-11H2,2-3H3/t13-,14-,15+,16-,17-,18-,19+,20-,22-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=158.899 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.538 g/mol | logS: -2.27333 | SlogP: -0.3317 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0886319 | Sterimol/B1: 3.95733 | Sterimol/B2: 5.16177 | Sterimol/B3: 5.25738 | |||
| Sterimol/B4: 5.70728 | Sterimol/L: 19.3863 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 683.066 | Positive charged surface: 495.393 | Negative charged surface: 187.673 | Volume: 410.25 | |||
| Hydrophobic surface: 406.086 | Hydrophilic surface: 276.98 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| 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
