 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C)c1cc2[nH]c3C4[NH+](CC5C(C4)C(C(OC)=O)C(O)CC5)CCc3c2cc1 |
| InChI: | InChI=1/C22H28N2O4/c1-27-13-4-5-14-15-7-8-24-11-12-3-6-19(25)20(22(26)28-2)16(12)10-18(24)21(15)23-17(14)9-13/h4-5,9,12,16,18-20,23,25H,3,6-8,10-11H2,1-2H3/p+1/t12-,16+,18+,19+,20+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=58.0873 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 385.484 g/mol | logS: -2.92677 | SlogP: 1.33407 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0748672 | Sterimol/B1: 3.70836 | Sterimol/B2: 4.25815 | Sterimol/B3: 4.47506 | |||
| Sterimol/B4: 7.80134 | Sterimol/L: 16.513 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 638.241 | Positive charged surface: 501.946 | Negative charged surface: 130.484 | Volume: 376 | |||
| Hydrophobic surface: 535.245 | Hydrophilic surface: 102.996 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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 | ||||
|
