 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(O)C([O-])C1n1c2N=C(NC(=O)c2nc1)NC(=O)C(N1C(=O)c2c(c ccc2)C1=O)Cc1ccccc1 |
| InChI: | InChI=1/C27H23N6O8/c34-11-17-19(35)20(36)26(41-17)32-12-28-18-21(32)29-27(31-23(18)38)30-22(37)16(10-13-6-2-1-3-7-13)33-24(39)14-8-4-5-9-15(14)25(33)40/h1-9,12,16-17,19-20,26,34-35H,10-11H2,(H2,29,30,31,37,38)/q-1/t16-,17-,19+,20+,26+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=83.5904 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 559.515 g/mol | logS: -5.19206 | SlogP: -0.21713 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.18806 | Sterimol/B1: 3.64501 | Sterimol/B2: 4.04408 | Sterimol/B3: 7.71989 | |||
| Sterimol/B4: 7.98603 | Sterimol/L: 18.9432 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 810.179 | Positive charged surface: 452.336 | Negative charged surface: 357.844 | Volume: 478.875 | |||
| Hydrophobic surface: 515.896 | Hydrophilic surface: 294.283 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 9 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
|
