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| SMILES: | Oc1cc2CCC3C4C\C(=C\C(=O)[O-])\C(=O)C4(CCC3c2cc1)C |
| InChI: | InChI=1/C20H22O4/c1-20-7-6-15-14-5-3-13(21)8-11(14)2-4-16(15)17(20)9-12(19(20)24)10-18(22)23/h3,5,8,10,15-17,21H,2,4,6-7,9H2,1H3,(H,22,23)/p-1/b12-10+/t15-,16+,17+,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=68.0485 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 325.384 g/mol | logS: -4.68251 | SlogP: 2.10357 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0705613 | Sterimol/B1: 2.38914 | Sterimol/B2: 2.39153 | Sterimol/B3: 4.32266 | |||
| Sterimol/B4: 7.37292 | Sterimol/L: 16.7741 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 536.346 | Positive charged surface: 320.34 | Negative charged surface: 216.006 | Volume: 312.375 | |||
| Hydrophobic surface: 339.097 | Hydrophilic surface: 197.249 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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