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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)C(C)C)C(=O)[O-] |
| InChI: | InChI=1/C22H26N2O6/c1-14(2)19(24-22(29)30-13-16-6-4-3-5-7-16)20(26)23-18(21(27)28)12-15-8-10-17(25)11-9-15/h3-11,14,18-19,25H,12-13H2,1-2H3,(H,23,26)(H,24,29)(H,27,28)/p-1/t18-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=51.9004 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 413.45 g/mol | logS: -4.23486 | SlogP: 1.38677 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0893096 | Sterimol/B1: 2.53195 | Sterimol/B2: 3.14102 | Sterimol/B3: 4.47146 | |||
| Sterimol/B4: 11.109 | Sterimol/L: 17.5848 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 714.421 | Positive charged surface: 411.599 | Negative charged surface: 302.823 | Volume: 394.625 | |||
| Hydrophobic surface: 488.288 | Hydrophilic surface: 226.133 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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