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| SMILES: | O=C(Nc1cc(C)c(NC(=O)Cc2ccccc2)cc1)C1CCCCC1C(=O)[O-] |
| InChI: | InChI=1/C23H26N2O4/c1-15-13-17(24-22(27)18-9-5-6-10-19(18)23(28)29)11-12-20(15)25-21(26)14-16-7-3-2-4-8-16/h2-4,7-8,11-13,18-19H,5-6,9-10,14H2,1H3,(H,24,27)(H,25,26)(H,28,29)/p-1/t18-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=44.072 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.463 g/mol | logS: -5.13097 | SlogP: 2.67099 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0477614 | Sterimol/B1: 2.43497 | Sterimol/B2: 3.11126 | Sterimol/B3: 6.18137 | |||
| Sterimol/B4: 6.53826 | Sterimol/L: 19.6002 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 673.338 | Positive charged surface: 417.699 | Negative charged surface: 255.639 | Volume: 384.125 | |||
| Hydrophobic surface: 554.272 | Hydrophilic surface: 119.066 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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