 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(O)C(O)C(NC(=O)C)C1OCc1 ccccc1 |
| InChI: | InChI=1/C34H35NO6/c1-24(36)35-30-32(38)31(37)29(41-33(30)39-22-25-14-6-2-7-15-25)23-40-34(26-16-8-3-9-17-26,27-18-10-4-11-19-27)28-20-12-5-13-21-28/h2-21,29-33,37-38H,22-23H2,1H3,(H,35,36)/t29-,30-,31-,32-,33+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=188.349 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 553.655 g/mol | logS: -6.89448 | SlogP: 4.7412 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.232834 | Sterimol/B1: 3.39077 | Sterimol/B2: 4.08787 | Sterimol/B3: 7.52196 | |||
| Sterimol/B4: 9.56656 | Sterimol/L: 16.4443 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 858.12 | Positive charged surface: 495.612 | Negative charged surface: 362.508 | Volume: 538.625 | |||
| Hydrophobic surface: 725.404 | Hydrophilic surface: 132.716 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules: no related molecules available.