 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC12C(C(N(C)C)C(=O)C(C(=O)N)C1=O)C(O)C1C(C2[O-])C(=O)c2c(ccc c2O)C1C |
| InChI: | InChI=1/C22H25N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,12-15,17,19,25,27,32H,1-3H3,(H2,23,31)/q-1/t7-,10-,12-,13-,14-,15-,17-,19+,22-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=97.7128 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 445.448 g/mol | logS: -2.29328 | SlogP: -1.3712 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.261177 | Sterimol/B1: 2.59428 | Sterimol/B2: 3.34513 | Sterimol/B3: 6.55458 | |||
| Sterimol/B4: 7.32143 | Sterimol/L: 14.9695 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 592.066 | Positive charged surface: 378.178 | Negative charged surface: 213.888 | Volume: 384.625 | |||
| Hydrophobic surface: 354.867 | Hydrophilic surface: 237.199 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 8 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
