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| SMILES: | O(Cc1ccccc1)c1ccc(cc1)CC(NC(OC(C)(C)C)=O)C(=O)NC(C(O)C)C(=O) N |
| InChI: | InChI=1/C25H33N3O6/c1-16(29)21(22(26)30)28-23(31)20(27-24(32)34-25(2,3)4)14-17-10-12-19(13-11-17)33-15-18-8-6-5-7-9-18/h5-13,16,20-21,29H,14-15H2,1-4H3,(H2,26,30)(H,27,32)(H,28,31)/t16-,20+,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=126.475 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 471.554 g/mol | logS: -5.04501 | SlogP: 2.31867 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0622319 | Sterimol/B1: 2.08373 | Sterimol/B2: 3.01165 | Sterimol/B3: 6.01809 | |||
| Sterimol/B4: 10.8756 | Sterimol/L: 20.9279 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 802.819 | Positive charged surface: 513.539 | Negative charged surface: 289.28 | Volume: 458.75 | |||
| Hydrophobic surface: 541.149 | Hydrophilic surface: 261.67 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.