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| SMILES: | O=C(N\C(=C/c1ccccc1)\C(=O)NC(C(CC)C)C(=O)[O-])c1ccc(cc1)C |
| InChI: | InChI=1/C23H26N2O4/c1-4-16(3)20(23(28)29)25-22(27)19(14-17-8-6-5-7-9-17)24-21(26)18-12-10-15(2)11-13-18/h5-14,16,20H,4H2,1-3H3,(H,24,26)(H,25,27)(H,28,29)/p-1/b19-14+/t16-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=93.5896 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.463 g/mol | logS: -6.01903 | SlogP: 2.04672 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0661414 | Sterimol/B1: 2.88231 | Sterimol/B2: 3.80681 | Sterimol/B3: 4.79019 | |||
| Sterimol/B4: 7.43745 | Sterimol/L: 17.7043 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 661.826 | Positive charged surface: 388.338 | Negative charged surface: 273.488 | Volume: 393.5 | |||
| Hydrophobic surface: 508.789 | Hydrophilic surface: 153.037 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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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