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| SMILES: | O(CC(=O)[O-])c1cc2CCC3C4CCC(=O)C4(CCC3c2cc1)C |
| InChI: | InChI=1/C20H24O4/c1-20-9-8-15-14-5-3-13(24-11-19(22)23)10-12(14)2-4-16(15)17(20)6-7-18(20)21/h3,5,10,15-17H,2,4,6-9,11H2,1H3,(H,22,23)/p-1/t15-,16-,17-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=83.2136 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 327.4 g/mol | logS: -4.7812 | SlogP: 2.24047 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0805736 | Sterimol/B1: 2.04874 | Sterimol/B2: 3.2556 | Sterimol/B3: 5.5814 | |||
| Sterimol/B4: 5.71158 | Sterimol/L: 17.2634 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 554.478 | Positive charged surface: 347.351 | Negative charged surface: 207.127 | Volume: 320 | |||
| Hydrophobic surface: 399.148 | Hydrophilic surface: 155.33 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | 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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