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| SMILES: | O=C(N\C(=C\c1ccc(N(C)C)cc1)\C(=O)NC(CCC(=O)[O-])C(=O)[O-])c1 ccccc1 |
| InChI: | InChI=1/C23H25N3O6/c1-26(2)17-10-8-15(9-11-17)14-19(25-21(29)16-6-4-3-5-7-16)22(30)24-18(23(31)32)12-13-20(27)28/h3-11,14,18H,12-13H2,1-2H3,(H,24,30)(H,25,29)(H,27,28)(H,31,32)/p-2/b19-14+/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=116.367 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 437.452 g/mol | logS: -4.56653 | SlogP: -0.7117 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0337502 | Sterimol/B1: 2.38097 | Sterimol/B2: 3.31226 | Sterimol/B3: 3.44161 | |||
| Sterimol/B4: 9.67244 | Sterimol/L: 18.7469 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 679.818 | Positive charged surface: 385.79 | Negative charged surface: 294.028 | Volume: 413 | |||
| Hydrophobic surface: 478.879 | Hydrophilic surface: 200.939 | |||||
| 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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