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| SMILES: | Fc1ccccc1-c1cc2c(NC(=O)C3N(CCN(C3)C(=O)CC(CC(=O)[O-])(C)C)C2 =O)cc1 |
| InChI: | InChI=1/C25H26FN3O5/c1-25(2,13-22(31)32)12-21(30)28-9-10-29-20(14-28)23(33)27-19-8-7-15(11-17(19)24(29)34)16-5-3-4-6-18(16)26/h3-8,11,20H,9-10,12-14H2,1-2H3,(H,27,33)(H,31,32)/p-1/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=124.429 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 466.489 g/mol | logS: -5.96507 | SlogP: 1.6541 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0382932 | Sterimol/B1: 2.51471 | Sterimol/B2: 3.63247 | Sterimol/B3: 4.47364 | |||
| Sterimol/B4: 5.47809 | Sterimol/L: 22.4475 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 717.824 | Positive charged surface: 423.223 | Negative charged surface: 290.699 | Volume: 426.75 | |||
| Hydrophobic surface: 498.466 | Hydrophilic surface: 219.358 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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