 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC(C(O)C(=O)[O-])C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-] |
| InChI: | InChI=1/C15H16N2O7/c18-11(12(19)15(23)24)13(20)17-10(14(21)22)5-7-6-16-9-4-2-1-3-8(7)9/h1-4,6,10-12,16,18-19H,5H2,(H,17,20)(H,21,22)(H,23,24)/p-2/t10-,11+,12+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=69.0491 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 334.284 g/mol | logS: -1.98988 | SlogP: -3.58323 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.125222 | Sterimol/B1: 3.27093 | Sterimol/B2: 4.35378 | Sterimol/B3: 4.65126 | |||
| Sterimol/B4: 6.36284 | Sterimol/L: 14.1579 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 516.711 | Positive charged surface: 250.506 | Negative charged surface: 262.891 | Volume: 282.25 | |||
| Hydrophobic surface: 223.755 | Hydrophilic surface: 292.956 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
|
