 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(C)C(O)C([NH3+])CC1OC1CC(O)(Cc2c1c(OC)c1c(C(=O)c3c(C1=O)c (OC)ccc3)c2OC)C(=O)C |
| InChI: | InChI=1/C29H33NO10/c1-12-24(32)16(30)9-19(39-12)40-18-11-29(35,13(2)31)10-15-21(18)28(38-5)23-22(27(15)37-4)25(33)14-7-6-8-17(36-3)20(14)26(23)34/h6-8,12,16,18-19,24,32,35H,9-11,30H2,1-5H3/p+1/t12-,16-,18+,19+,24-,29+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=155.966 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 556.588 g/mol | logS: -4.83977 | SlogP: 1.01357 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0484468 | Sterimol/B1: 2.72572 | Sterimol/B2: 4.52934 | Sterimol/B3: 6.64386 | |||
| Sterimol/B4: 7.61849 | Sterimol/L: 18.6105 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 806.646 | Positive charged surface: 608.029 | Negative charged surface: 198.617 | Volume: 506.75 | |||
| Hydrophobic surface: 572.401 | Hydrophilic surface: 234.245 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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 | ||||
|
