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| SMILES: | O(C)c1ccc(cc1)C1CC(=O)C2C(=NC(=C)C(C(OCC(C)C)=O)C2c2ccc(N(CC )CC)cc2)C1 |
| InChI: | InChI=1/C32H40N2O4/c1-7-34(8-2)25-13-9-23(10-14-25)30-29(32(36)38-19-20(3)4)21(5)33-27-17-24(18-28(35)31(27)30)22-11-15-26(37-6)16-12-22/h9-16,20,24,29-31H,5,7-8,17-19H2,1-4,6H3/t24-,29+,30-,31+/m1/s1 |
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Potential Energy Epot(MMFF94)=166.399 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 516.682 g/mol | logS: -5.66326 | SlogP: 6.1716 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.189842 | Sterimol/B1: 4.19685 | Sterimol/B2: 4.99065 | Sterimol/B3: 6.47633 | |||
| Sterimol/B4: 10.2156 | Sterimol/L: 17.7065 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 840.237 | Positive charged surface: 605.037 | Negative charged surface: 235.2 | Volume: 521.5 | |||
| Hydrophobic surface: 665.455 | Hydrophilic surface: 174.782 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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