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| SMILES: | O(CC=C)c1ccc(cc1)C1Nc2c(cc(cc2)C(=O)[O-])C2C1CC=C2 |
| InChI: | InChI=1/C22H21NO3/c1-2-12-26-16-9-6-14(7-10-16)21-18-5-3-4-17(18)19-13-15(22(24)25)8-11-20(19)23-21/h2-4,6-11,13,17-18,21,23H,1,5,12H2,(H,24,25)/p-1/t17-,18+,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=84.5035 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 346.406 g/mol | logS: -4.39704 | SlogP: 3.5369 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.15422 | Sterimol/B1: 3.41985 | Sterimol/B2: 4.15386 | Sterimol/B3: 5.41247 | |||
| Sterimol/B4: 7.12381 | Sterimol/L: 16.8691 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 607.377 | Positive charged surface: 360.507 | Negative charged surface: 246.869 | Volume: 341 | |||
| Hydrophobic surface: 410.927 | Hydrophilic surface: 196.45 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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