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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-/m1/s1 |
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Potential Energy Epot(MMFF94)=55.1909 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: 0.0363316 | Sterimol/B1: 3.00633 | Sterimol/B2: 3.68827 | Sterimol/B3: 3.73624 | |||
| Sterimol/B4: 7.02451 | Sterimol/L: 20.1121 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 642.579 | Positive charged surface: 349.479 | Negative charged surface: 293.1 | Volume: 359.375 | |||
| Hydrophobic surface: 450.18 | Hydrophilic surface: 192.399 | |||||
| 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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