 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Oc1cc(NC(=O)C2CC=CCC2C(=O)[O-])ccc1C(=O)[O-] |
| InChI: | InChI=1/C15H15NO6/c17-12-7-8(5-6-11(12)15(21)22)16-13(18)9-3-1-2-4-10(9)14(19)20/h1-2,5-7,9-10,17H,3-4H2,(H,16,18)(H,19,20)(H,21,22)/p-2/t9-,10-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=13.1132 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 303.27 g/mol | logS: -1.64262 | SlogP: -0.9735 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0911174 | Sterimol/B1: 2.65256 | Sterimol/B2: 4.40357 | Sterimol/B3: 4.85972 | |||
| Sterimol/B4: 5.0209 | Sterimol/L: 15.661 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 503.29 | Positive charged surface: 247.751 | Negative charged surface: 255.538 | Volume: 261.25 | |||
| Hydrophobic surface: 254.05 | Hydrophilic surface: 249.24 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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 | ||||
|
