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| SMILES: | Clc1cc2cc(n(c2cc1)C)C(=O)NC(C(=O)NC(C(CC)C)C(=O)[O-])C |
| InChI: | InChI=1/C19H24ClN3O4/c1-5-10(2)16(19(26)27)22-17(24)11(3)21-18(25)15-9-12-8-13(20)6-7-14(12)23(15)4/h6-11,16H,5H2,1-4H3,(H,21,25)(H,22,24)(H,26,27)/p-1/t10-,11+,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=46.8814 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 392.863 g/mol | logS: -4.60417 | SlogP: 1.59 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0606519 | Sterimol/B1: 2.62934 | Sterimol/B2: 2.97099 | Sterimol/B3: 4.31103 | |||
| Sterimol/B4: 8.43976 | Sterimol/L: 17.9169 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 662.166 | Positive charged surface: 358 | Negative charged surface: 298.43 | Volume: 365.375 | |||
| Hydrophobic surface: 469.854 | Hydrophilic surface: 192.312 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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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