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| SMILES: | O=C(N\C(=C/c1ccccc1)\C(=O)NC(CCC(=O)[O-])C(=O)[O-])c1ccccc1 |
| InChI: | InChI=1/C21H20N2O6/c24-18(25)12-11-16(21(28)29)22-20(27)17(13-14-7-3-1-4-8-14)23-19(26)15-9-5-2-6-10-15/h1-10,13,16H,11-12H2,(H,22,27)(H,23,26)(H,24,25)(H,28,29)/p-2/b17-13-/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=100.201 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 394.383 g/mol | logS: -4.63912 | SlogP: -0.7777 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.130266 | Sterimol/B1: 2.25598 | Sterimol/B2: 3.36983 | Sterimol/B3: 5.49528 | |||
| Sterimol/B4: 10.5257 | Sterimol/L: 14.5874 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 668.694 | Positive charged surface: 328.841 | Negative charged surface: 339.853 | Volume: 363.125 | |||
| Hydrophobic surface: 441.649 | Hydrophilic surface: 227.045 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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 | ||||
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