 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])c1ccc(cc1)CNc1nc2c(nc1C(=O)[O-] )cccc2 |
| InChI: | InChI=1/C22H20N4O7/c27-17(28)10-9-16(21(30)31)26-20(29)13-7-5-12(6-8-13)11-23-19-18(22(32)33)24-14-3-1-2-4-15(14)25-19/h1-8,16H,9-11H2,(H,23,25)(H,26,29)(H,27,28)(H,30,31)(H,32,33)/p-3/t16-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=125.106 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 449.399 g/mol | logS: -3.68487 | SlogP: -1.7498 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.045802 | Sterimol/B1: 3.02716 | Sterimol/B2: 4.30247 | Sterimol/B3: 5.40501 | |||
| Sterimol/B4: 6.19385 | Sterimol/L: 21.1643 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 721.148 | Positive charged surface: 357.738 | Negative charged surface: 363.411 | Volume: 388.125 | |||
| Hydrophobic surface: 382.582 | Hydrophilic surface: 338.566 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
|
