 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C(=O)C(O)C(NC(=O)c1ccccc1)c1ccccc1)C1CC2CC(=O)C1(C)C2(C)C |
| InChI: | InChI=1/C26H29NO5/c1-25(2)18-14-19(28)26(25,3)20(15-18)32-24(31)22(29)21(16-10-6-4-7-11-16)27-23(30)17-12-8-5-9-13-17/h4-13,18,20-22,29H,14-15H2,1-3H3,(H,27,30)/t18-,20+,21+,22+,26+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=133.509 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 435.52 g/mol | logS: -5.48405 | SlogP: 3.5511 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.114659 | Sterimol/B1: 2.91579 | Sterimol/B2: 3.61348 | Sterimol/B3: 5.75118 | |||
| Sterimol/B4: 8.07408 | Sterimol/L: 18.3544 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 688.573 | Positive charged surface: 393.607 | Negative charged surface: 294.966 | Volume: 424.25 | |||
| Hydrophobic surface: 532.421 | Hydrophilic surface: 156.152 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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: 0 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.