 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C2C(OC(OC2)c2ccccc2)C(OC(C(=O)[O-])C)C(NC(=O)C)C1OCCc1cccc c1 |
| InChI: | InChI=1/C26H31NO8/c1-16(24(29)30)33-23-21(27-17(2)28)26(31-14-13-18-9-5-3-6-10-18)34-20-15-32-25(35-22(20)23)19-11-7-4-8-12-19/h3-12,16,20-23,25-26H,13-15H2,1-2H3,(H,27,28)(H,29,30)/p-1/t16-,20-,21-,22-,23-,25+,26+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=101.389 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 484.525 g/mol | logS: -4.72358 | SlogP: 1.20857 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0914356 | Sterimol/B1: 3.24767 | Sterimol/B2: 3.85791 | Sterimol/B3: 6.15029 | |||
| Sterimol/B4: 9.35111 | Sterimol/L: 18.9193 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 769.418 | Positive charged surface: 462.108 | Negative charged surface: 307.31 | Volume: 454.125 | |||
| Hydrophobic surface: 627.734 | Hydrophilic surface: 141.684 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
|
