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| SMILES: | O(Cc1ccccc1)C(=O)NC(C(CC)C)C(=O)NC(Cc1ccccc1)C(=O)[O-] |
| InChI: | InChI=1/C23H28N2O5/c1-3-16(2)20(25-23(29)30-15-18-12-8-5-9-13-18)21(26)24-19(22(27)28)14-17-10-6-4-7-11-17/h4-13,16,19-20H,3,14-15H2,1-2H3,(H,24,26)(H,25,29)(H,27,28)/p-1/t16-,19+,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=54.986 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.478 g/mol | logS: -5.11203 | SlogP: 2.07127 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.11514 | Sterimol/B1: 2.14599 | Sterimol/B2: 2.36014 | Sterimol/B3: 5.72519 | |||
| Sterimol/B4: 10.8726 | Sterimol/L: 17.6167 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 718.819 | Positive charged surface: 426.484 | Negative charged surface: 292.335 | Volume: 406.125 | |||
| Hydrophobic surface: 550.936 | Hydrophilic surface: 167.883 | |||||
| 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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