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| SMILES: | OC(=O)C1N(CCC1)C(=O)C(NC(=O)c1ccccc1)Cc1ccc(cc1)C |
| InChI: | InChI=1/C22H24N2O4/c1-15-9-11-16(12-10-15)14-18(23-20(25)17-6-3-2-4-7-17)21(26)24-13-5-8-19(24)22(27)28/h2-4,6-7,9-12,18-19H,5,8,13-14H2,1H3,(H,23,25)(H,27,28)/t18-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=105.929 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 380.444 g/mol | logS: -4.4491 | SlogP: 2.41169 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.123441 | Sterimol/B1: 2.31859 | Sterimol/B2: 3.96894 | Sterimol/B3: 3.98045 | |||
| Sterimol/B4: 10.7 | Sterimol/L: 14.6289 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 652.301 | Positive charged surface: 386.4 | Negative charged surface: 265.901 | Volume: 367.875 | |||
| Hydrophobic surface: 524.195 | Hydrophilic surface: 128.106 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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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Ions/Tautomers related molecules
