 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C)c1cc(N2C(O)(c3c(NC2=O)cccc3)C(=O)NC2CCCCC2C)ccc1 |
| InChI: | InChI=1/C23H27N3O4/c1-15-8-3-5-12-19(15)24-21(27)23(29)18-11-4-6-13-20(18)25-22(28)26(23)16-9-7-10-17(14-16)30-2/h4,6-7,9-11,13-15,19,29H,3,5,8,12H2,1-2H3,(H,24,27)(H,25,28)/t15-,19-,23+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=99.6037 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.486 g/mol | logS: -5.01774 | SlogP: 3.8988 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.205614 | Sterimol/B1: 2.80215 | Sterimol/B2: 3.05149 | Sterimol/B3: 5.40624 | |||
| Sterimol/B4: 9.52451 | Sterimol/L: 14.9196 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 635.669 | Positive charged surface: 431.834 | Negative charged surface: 203.834 | Volume: 390.375 | |||
| Hydrophobic surface: 510.463 | Hydrophilic surface: 125.206 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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: 0 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.