 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(O)C(O)CC1N1C=C(CN(C)c2ccc(cc2)C(=O)NC(CCC(=O)[O-])C(=O)[ O-])C(=O)NC1=O |
| InChI: | InChI=1/C22H26N4O10/c1-25(9-12-10-26(22(35)24-19(12)31)16-8-15(27)21(34)36-16)13-4-2-11(3-5-13)18(30)23-14(20(32)33)6-7-17(28)29/h2-5,10,14-16,21,27,34H,6-9H2,1H3,(H,23,30)(H,28,29)(H,32,33)(H,24,31,35)/p-2/t14-,15-,16-,21+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=48.2598 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 504.452 g/mol | logS: -2.63043 | SlogP: -3.6374 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.11483 | Sterimol/B1: 2.11425 | Sterimol/B2: 3.81305 | Sterimol/B3: 5.993 | |||
| Sterimol/B4: 10.5196 | Sterimol/L: 16.3359 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 743.862 | Positive charged surface: 429.317 | Negative charged surface: 314.544 | Volume: 431.25 | |||
| Hydrophobic surface: 333.04 | Hydrophilic surface: 410.822 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
|
