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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C(NC(OC(C)(C)C)=O)Cc1ccccc1)C(=O)[O-] |
| InChI: | InChI=1/C23H28N2O6/c1-23(2,3)31-22(30)25-18(13-15-7-5-4-6-8-15)20(27)24-19(21(28)29)14-16-9-11-17(26)12-10-16/h4-12,18-19,26H,13-14H2,1-3H3,(H,24,27)(H,25,30)(H,28,29)/p-1/t18-,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=64.2838 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.477 g/mol | logS: -4.54721 | SlogP: 1.30534 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.231024 | Sterimol/B1: 5.13357 | Sterimol/B2: 5.47413 | Sterimol/B3: 5.51714 | |||
| Sterimol/B4: 5.61869 | Sterimol/L: 14.7977 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 687.299 | Positive charged surface: 421.007 | Negative charged surface: 266.292 | Volume: 412.5 | |||
| Hydrophobic surface: 449.777 | Hydrophilic surface: 237.522 | |||||
| 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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