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| SMILES: | O=C(NCCC(=O)[O-])c1cc2C3C(CC=C3)C(Nc2cc1)c1ccccc1C |
| InChI: | InChI=1/C23H24N2O3/c1-14-5-2-3-6-16(14)22-18-8-4-7-17(18)19-13-15(9-10-20(19)25-22)23(28)24-12-11-21(26)27/h2-7,9-10,13,17-18,22,25H,8,11-12H2,1H3,(H,24,28)(H,26,27)/p-1/t17-,18+,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=63.8804 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 375.448 g/mol | logS: -4.37884 | SlogP: 2.78682 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0445438 | Sterimol/B1: 2.35378 | Sterimol/B2: 2.40167 | Sterimol/B3: 4.73816 | |||
| Sterimol/B4: 8.04615 | Sterimol/L: 19.9577 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 644.995 | Positive charged surface: 379.628 | Negative charged surface: 265.367 | Volume: 368.625 | |||
| Hydrophobic surface: 460.103 | Hydrophilic surface: 184.892 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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