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| SMILES: | Fc1cc(F)ccc1C1Nc2c(cc(cc2)C(=O)NCCC(=O)[O-])C2C1CC=C2 |
| InChI: | InChI=1/C22H20F2N2O3/c23-13-5-6-16(18(24)11-13)21-15-3-1-2-14(15)17-10-12(4-7-19(17)26-21)22(29)25-9-8-20(27)28/h1-2,4-7,10-11,14-15,21,26H,3,8-9H2,(H,25,29)(H,27,28)/p-1/t14-,15-,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=57.8872 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 397.401 g/mol | logS: -4.49488 | SlogP: 2.7566 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0679624 | Sterimol/B1: 2.64749 | Sterimol/B2: 4.16468 | Sterimol/B3: 5.03402 | |||
| Sterimol/B4: 6.27969 | Sterimol/L: 19.3829 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 633.656 | Positive charged surface: 345.103 | Negative charged surface: 288.553 | Volume: 356.375 | |||
| Hydrophobic surface: 434.987 | Hydrophilic surface: 198.669 | |||||
| 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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