 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(C)C(O)C([NH+]2CCOCC2)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C 1=O)c(OC)ccc3)c2O)C(=O)CO |
| InChI: | InChI=1/C31H35NO12/c1-14-26(35)17(32-6-8-42-9-7-32)10-21(43-14)44-19-12-31(40,20(34)13-33)11-16-23(19)30(39)25-24(28(16)37)27(36)15-4-3-5-18(41-2)22(15)29(25)38/h3-5,14,17,19,21,26,33,35,37,39-40H,6-13H2,1-2H3/p+1/t14-,17+,19-,21-,26-,31-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=150.086 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 614.624 g/mol | logS: -4.30322 | SlogP: -0.94683 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.105089 | Sterimol/B1: 2.13033 | Sterimol/B2: 5.91928 | Sterimol/B3: 6.76751 | |||
| Sterimol/B4: 9.20044 | Sterimol/L: 19.0134 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 849.448 | Positive charged surface: 625.059 | Negative charged surface: 224.389 | Volume: 539.75 | |||
| Hydrophobic surface: 559.99 | Hydrophilic surface: 289.458 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 12 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
|
