 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(C)C(O)C([NH3+])CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c( OC1CCCCC1)ccc3)c2O)C(=O)C |
| InChI: | InChI=1/C32H37NO10/c1-14-27(35)19(33)11-22(41-14)43-21-13-32(40,15(2)34)12-18-24(21)31(39)26-25(29(18)37)28(36)17-9-6-10-20(23(17)30(26)38)42-16-7-4-3-5-8-16/h6,9-10,14,16,19,21-22,27,35,37,39-40H,3-5,7-8,11-13,33H2,1-2H3/p+1/t14-,19+,21+,22-,27+,32-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=118.024 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 596.653 g/mol | logS: -5.48625 | SlogP: 2.11047 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0648724 | Sterimol/B1: 2.12833 | Sterimol/B2: 4.39846 | Sterimol/B3: 5.89191 | |||
| Sterimol/B4: 10.2102 | Sterimol/L: 17.9412 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 866.693 | Positive charged surface: 625.786 | Negative charged surface: 240.907 | Volume: 543.25 | |||
| Hydrophobic surface: 587.486 | Hydrophilic surface: 279.207 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 10 | 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: 2 | Oprea's lead like rule: 0 | ||||
|
