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| SMILES: | O(Cc1ccccc1)c1ccc(cc1)CC(NC(OC(C)(C)C)=O)C(=O)NC(C(=O)NCC(OC C)=O)C |
| InChI: | InChI=1/C28H37N3O7/c1-6-36-24(32)17-29-25(33)19(2)30-26(34)23(31-27(35)38-28(3,4)5)16-20-12-14-22(15-13-20)37-18-21-10-8-7-9-11-21/h7-15,19,23H,6,16-18H2,1-5H3,(H,29,33)(H,30,34)(H,31,35)/t19-,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=129.997 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 527.618 g/mol | logS: -5.87694 | SlogP: 3.15177 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0368262 | Sterimol/B1: 2.31994 | Sterimol/B2: 2.79817 | Sterimol/B3: 5.46603 | |||
| Sterimol/B4: 12.2289 | Sterimol/L: 26.6507 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 928.07 | Positive charged surface: 603.479 | Negative charged surface: 324.591 | Volume: 516 | |||
| Hydrophobic surface: 681.064 | Hydrophilic surface: 247.006 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.