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| SMILES: | Fc1ccccc1-c1cc2c(NC(=O)C3N(CC(NC(=O)CC(CC(=O)[O-])(C)C)C3)C2 =O)cc1 |
| InChI: | InChI=1/C25H26FN3O5/c1-25(2,12-22(31)32)11-21(30)27-15-10-20-23(33)28-19-8-7-14(16-5-3-4-6-18(16)26)9-17(19)24(34)29(20)13-15/h3-9,15,20H,10-13H2,1-2H3,(H,27,30)(H,28,33)(H,31,32)/p-1/t15-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=106.157 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 466.489 g/mol | logS: -6.27283 | SlogP: 1.7004 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.042036 | Sterimol/B1: 3.00549 | Sterimol/B2: 3.68086 | Sterimol/B3: 3.86217 | |||
| Sterimol/B4: 8.05108 | Sterimol/L: 21.1784 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 721.224 | Positive charged surface: 405.54 | Negative charged surface: 312.364 | Volume: 426.125 | |||
| Hydrophobic surface: 480.335 | Hydrophilic surface: 240.889 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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: 1 | ||||
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