 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(OC(=O)C)CC1N1C=C(C)C(= O)NC1=O |
| InChI: | InChI=1/C31H30N2O6/c1-21-19-33(30(36)32-29(21)35)28-18-26(38-22(2)34)27(39-28)20-37-31(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,19,26-28H,18,20H2,1-2H3,(H,32,35,36)/t26-,27+,28+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=131.009 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 526.589 g/mol | logS: -6.55986 | SlogP: 4.8089 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.216976 | Sterimol/B1: 2.1617 | Sterimol/B2: 5.39766 | Sterimol/B3: 6.35637 | |||
| Sterimol/B4: 12.0771 | Sterimol/L: 16.1025 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 801.595 | Positive charged surface: 457.578 | Negative charged surface: 344.017 | Volume: 497.625 | |||
| Hydrophobic surface: 647.883 | Hydrophilic surface: 153.712 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.