 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(C(=O)C)CC(=O)C1(O)CC(OC2OC(C)C(O)C([NH3+])C2)c2c(C1)c(O)c1 c(C(=O)c3c(cccc3OC)C1=O)c2O |
| InChI: | InChI=1/C29H31NO11S/c1-11-24(33)15(30)7-19(40-11)41-17-9-29(38,18(32)10-42-12(2)31)8-14-21(17)28(37)23-22(26(14)35)25(34)13-5-4-6-16(39-3)20(13)27(23)36/h4-6,11,15,17,19,24,33,35,37-38H,7-10,30H2,1-3H3/p+1/t11-,15-,17+,19+,24+,29+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=109.079 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 602.637 g/mol | logS: -5.3943 | SlogP: 0.66737 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.133331 | Sterimol/B1: 5.13173 | Sterimol/B2: 5.15997 | Sterimol/B3: 5.72873 | |||
| Sterimol/B4: 9.76246 | Sterimol/L: 18.2333 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 857.707 | Positive charged surface: 586.049 | Negative charged surface: 271.658 | Volume: 522.25 | |||
| Hydrophobic surface: 513.706 | Hydrophilic surface: 344.001 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 11 | 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 | ||||
|
