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| SMILES: | FC(F)(F)Oc1ccc(NC(=O)NC2C=C(CC(O)C2O)C(=O)NC(CCC(=O)[O-])C(= O)N)cc1 |
| InChI: | InChI=1/C20H23F3N4O8/c21-20(22,23)35-11-3-1-10(2-4-11)25-19(34)27-13-7-9(8-14(28)16(13)31)18(33)26-12(17(24)32)5-6-15(29)30/h1-4,7,12-14,16,28,31H,5-6,8H2,(H2,24,32)(H,26,33)(H,29,30)(H2,25,27,34)/p-1/t12-,13+,14+,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=38.029 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 503.41 g/mol | logS: -3.54972 | SlogP: -0.9527 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0648668 | Sterimol/B1: 2.83101 | Sterimol/B2: 5.60027 | Sterimol/B3: 5.80671 | |||
| Sterimol/B4: 6.05159 | Sterimol/L: 21.8336 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 752.093 | Positive charged surface: 371.711 | Negative charged surface: 380.382 | Volume: 405.625 | |||
| Hydrophobic surface: 281.102 | Hydrophilic surface: 470.991 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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