 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(C)C(O)C([NH3+])CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c( OC)ccc3)c2O)C(O)C |
| InChI: | InChI=1/C27H31NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10-11,14,16-17,22,29-30,32,34-35H,7-9,28H2,1-3H3/p+1/t10-,11+,14-,16+,17+,22+,27+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=106.007 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 530.55 g/mol | logS: -3.80107 | SlogP: 0.19937 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0837036 | Sterimol/B1: 2.41388 | Sterimol/B2: 4.1356 | Sterimol/B3: 6.17417 | |||
| Sterimol/B4: 9.36825 | Sterimol/L: 17.6132 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 763.685 | Positive charged surface: 558.267 | Negative charged surface: 205.418 | Volume: 471.25 | |||
| Hydrophobic surface: 482.104 | Hydrophilic surface: 281.581 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 10 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
|
