 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(Nc1ccc(cc1)CC(=O)[O-])C1CC=CCC1C(=O)[O-] |
| InChI: | InChI=1/C16H17NO5/c18-14(19)9-10-5-7-11(8-6-10)17-15(20)12-3-1-2-4-13(12)16(21)22/h1-2,5-8,12-13H,3-4,9H2,(H,17,20)(H,18,19)(H,21,22)/p-2/t12-,13-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=25.7037 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 301.298 g/mol | logS: -2.06604 | SlogP: -0.75023 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0293972 | Sterimol/B1: 3.0429 | Sterimol/B2: 3.39768 | Sterimol/B3: 3.44631 | |||
| Sterimol/B4: 5.26699 | Sterimol/L: 16.5958 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 520.718 | Positive charged surface: 270.567 | Negative charged surface: 250.15 | Volume: 273.25 | |||
| Hydrophobic surface: 310.109 | Hydrophilic surface: 210.609 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
