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| SMILES: | O(C(C(Nc1ccc(cc1)C(O)=O)C(=O)Nc1ccc(cc1)C(O)=O)C)CC |
| InChI: | InChI=1/C20H22N2O6/c1-3-28-12(2)17(21-15-8-4-13(5-9-15)19(24)25)18(23)22-16-10-6-14(7-11-16)20(26)27/h4-12,17,21H,3H2,1-2H3,(H,22,23)(H,24,25)(H,26,27)/t12-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=116.331 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.404 g/mol | logS: -3.91363 | SlogP: 2.9272 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0833111 | Sterimol/B1: 2.26403 | Sterimol/B2: 3.3047 | Sterimol/B3: 4.80117 | |||
| Sterimol/B4: 8.01291 | Sterimol/L: 18.7629 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 652.697 | Positive charged surface: 393.423 | Negative charged surface: 259.273 | Volume: 359.25 | |||
| Hydrophobic surface: 377.825 | Hydrophilic surface: 274.872 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 0 | 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 | ||||
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