 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NC(CC(=O)[O-])C(=O)[O-])CCCc1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C16H18N2O5/c19-14(18-13(16(22)23)8-15(20)21)7-3-4-10-9-17-12-6-2-1-5-11(10)12/h1-2,5-6,9,13,17H,3-4,7-8H2,(H,18,19)(H,20,21)(H,22,23)/p-2/t13-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=48.4985 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 316.313 g/mol | logS: -2.36057 | SlogP: -1.13473 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0413351 | Sterimol/B1: 2.49869 | Sterimol/B2: 2.61288 | Sterimol/B3: 4.22255 | |||
| Sterimol/B4: 6.74768 | Sterimol/L: 17.0461 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 562.399 | Positive charged surface: 295.246 | Negative charged surface: 262.545 | Volume: 288.5 | |||
| Hydrophobic surface: 317.165 | Hydrophilic surface: 245.234 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
