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| SMILES: | Fc1ccc(cc1)C1CC(=O)C2=C(Nc3c(N(C(=O)CCC(=O)[O-])C2c2cccnc2)c ccc3)C1 |
| InChI: | InChI=1/C28H24FN3O4/c29-20-9-7-17(8-10-20)19-14-22-27(24(33)15-19)28(18-4-3-13-30-16-18)32(25(34)11-12-26(35)36)23-6-2-1-5-21(23)31-22/h1-10,13,16,19,28,31H,11-12,14-15H2,(H,35,36)/p-1/t19-,28+/m0/s1 |
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Potential Energy Epot(MMFF94)=103.8 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 484.507 g/mol | logS: -4.78007 | SlogP: 3.7469 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.200862 | Sterimol/B1: 2.495 | Sterimol/B2: 6.56862 | Sterimol/B3: 7.96775 | |||
| Sterimol/B4: 8.51527 | Sterimol/L: 16.77 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 734.18 | Positive charged surface: 415.223 | Negative charged surface: 318.956 | Volume: 447.375 | |||
| Hydrophobic surface: 553.596 | Hydrophilic surface: 180.584 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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: 0 | ||||
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