 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(Cc1ccccc1)C(=O)NC(C(C(=O)[O-])C)C(=O)[O-] |
| InChI: | InChI=1/C13H15NO6/c1-8(11(15)16)10(12(17)18)14-13(19)20-7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H,14,19)(H,15,16)(H,17,18)/p-2/t8-,10-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=40.0395 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 279.248 g/mol | logS: -2.2041 | SlogP: -1.3163 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.10693 | Sterimol/B1: 2.46576 | Sterimol/B2: 2.72855 | Sterimol/B3: 5.04239 | |||
| Sterimol/B4: 5.58724 | Sterimol/L: 14.0981 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 509.071 | Positive charged surface: 248.242 | Negative charged surface: 260.829 | Volume: 246.375 | |||
| Hydrophobic surface: 298.09 | Hydrophilic surface: 210.981 | |||||
| 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 | ||||
|
