 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C2C34C(C([NH+](CC3)C)Cc3c4c1c(O)cc3)C=CC2OC(=O)CC |
| InChI: | InChI=1/C20H23NO4/c1-3-16(23)24-15-7-5-12-13-10-11-4-6-14(22)18-17(11)20(12,19(15)25-18)8-9-21(13)2/h4-7,12-13,15,19,22H,3,8-10H2,1-2H3/p+1/t12-,13+,15-,19-,20-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=82.341 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 342.415 g/mol | logS: -2.44272 | SlogP: 0.74187 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.150249 | Sterimol/B1: 3.34865 | Sterimol/B2: 3.52352 | Sterimol/B3: 5.015 | |||
| Sterimol/B4: 6.64713 | Sterimol/L: 15.5915 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 547.444 | Positive charged surface: 406.153 | Negative charged surface: 141.291 | Volume: 328 | |||
| Hydrophobic surface: 396.923 | Hydrophilic surface: 150.521 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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 | ||||
|
