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| SMILES: | O(C(C(=O)[O-])c1ccccc1)c1cc2CCC3C4CCC(=O)C4(CCC3c2cc1)C |
| InChI: | InChI=1/C26H28O4/c1-26-14-13-20-19-10-8-18(30-24(25(28)29)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(26)11-12-23(26)27/h2-6,8,10,15,20-22,24H,7,9,11-14H2,1H3,(H,28,29)/p-1/t20-,21+,22+,24+,26+/m1/s1 |
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Potential Energy Epot(MMFF94)=123.603 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 403.498 g/mol | logS: -6.5491 | SlogP: 4.07727 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0632197 | Sterimol/B1: 2.23692 | Sterimol/B2: 4.36591 | Sterimol/B3: 4.64446 | |||
| Sterimol/B4: 6.29779 | Sterimol/L: 19.6636 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 660.695 | Positive charged surface: 391.07 | Negative charged surface: 269.625 | Volume: 399.25 | |||
| Hydrophobic surface: 537.718 | Hydrophilic surface: 122.977 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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