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| SMILES: | Fc1ccc(N2CC(CC2=O)C(=O)NC(C(C)C)C(=O)NC(C(O)=O)C)cc1 |
| InChI: | InChI=1/C19H24FN3O5/c1-10(2)16(18(26)21-11(3)19(27)28)22-17(25)12-8-15(24)23(9-12)14-6-4-13(20)5-7-14/h4-7,10-12,16H,8-9H2,1-3H3,(H,21,26)(H,22,25)(H,27,28)/t11-,12-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=74.2158 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.415 g/mol | logS: -2.96214 | SlogP: 0.9087 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0623729 | Sterimol/B1: 2.35886 | Sterimol/B2: 2.97499 | Sterimol/B3: 5.61151 | |||
| Sterimol/B4: 6.34739 | Sterimol/L: 20.9009 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 643.758 | Positive charged surface: 384.592 | Negative charged surface: 259.166 | Volume: 356.625 | |||
| Hydrophobic surface: 405.738 | Hydrophilic surface: 238.02 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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