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| SMILES: | Fc1cc2cc(n(c2cc1)C)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)[O-] |
| InChI: | InChI=1/C21H26FN3O4/c1-12(2)9-15(20(27)25-8-4-5-17(25)21(28)29)23-19(26)18-11-13-10-14(22)6-7-16(13)24(18)3/h6-7,10-12,15,17H,4-5,8-9H2,1-3H3,(H,23,26)(H,28,29)/p-1/t15-,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=64.0127 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.446 g/mol | logS: -4.59749 | SlogP: 1.562 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.089354 | Sterimol/B1: 2.42042 | Sterimol/B2: 2.47485 | Sterimol/B3: 5.97336 | |||
| Sterimol/B4: 10.2978 | Sterimol/L: 17.3679 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 663.552 | Positive charged surface: 393.437 | Negative charged surface: 264.948 | Volume: 379.375 | |||
| Hydrophobic surface: 504.304 | Hydrophilic surface: 159.248 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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