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| SMILES: | O=C(NC(C(CC)C)C(=O)[O-])c1ccccc1NC(=O)c1ccc(cc1)C |
| InChI: | InChI=1/C21H24N2O4/c1-4-14(3)18(21(26)27)23-20(25)16-7-5-6-8-17(16)22-19(24)15-11-9-13(2)10-12-15/h5-12,14,18H,4H2,1-3H3,(H,22,24)(H,23,25)(H,26,27)/p-1/t14-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=74.9084 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 367.425 g/mol | logS: -5.47718 | SlogP: 2.14172 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0719242 | Sterimol/B1: 2.16244 | Sterimol/B2: 2.55387 | Sterimol/B3: 5.90874 | |||
| Sterimol/B4: 11.2006 | Sterimol/L: 14.993 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 650.783 | Positive charged surface: 375.597 | Negative charged surface: 275.186 | Volume: 361.125 | |||
| Hydrophobic surface: 488.029 | Hydrophilic surface: 162.754 | |||||
| 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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