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| SMILES: | O(Cc1ccccc1)c1ccc(cc1)CC(NC(=O)CC(CC=C)C(=O)[O-])CO |
| InChI: | InChI=1/C23H27NO5/c1-2-6-19(23(27)28)14-22(26)24-20(15-25)13-17-9-11-21(12-10-17)29-16-18-7-4-3-5-8-18/h2-5,7-12,19-20,25H,1,6,13-16H2,(H,24,26)(H,27,28)/p-1/t19-,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=43.9859 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 396.463 g/mol | logS: -4.10796 | SlogP: 1.88387 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.055695 | Sterimol/B1: 2.097 | Sterimol/B2: 2.75499 | Sterimol/B3: 5.2915 | |||
| Sterimol/B4: 10.0627 | Sterimol/L: 18.7193 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 702.291 | Positive charged surface: 414.902 | Negative charged surface: 287.39 | Volume: 391.75 | |||
| Hydrophobic surface: 541.556 | Hydrophilic surface: 160.735 | |||||
| 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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