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| SMILES: | O(C(=O)CCC(=O)[O-])c1cc2CCC3C4CCC(=O)C4(CCC3c2cc1)C |
| InChI: | InChI=1/C22H26O5/c1-22-11-10-16-15-5-3-14(27-21(26)9-8-20(24)25)12-13(15)2-4-17(16)18(22)6-7-19(22)23/h3,5,12,16-18H,2,4,6-11H2,1H3,(H,24,25)/p-1/t16-,17+,18+,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=76.6722 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.437 g/mol | logS: -4.84082 | SlogP: 2.54727 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0666976 | Sterimol/B1: 2.21517 | Sterimol/B2: 4.051 | Sterimol/B3: 4.27035 | |||
| Sterimol/B4: 5.53809 | Sterimol/L: 19.4998 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 617.213 | Positive charged surface: 386.556 | Negative charged surface: 230.657 | Volume: 354.625 | |||
| Hydrophobic surface: 434.949 | Hydrophilic surface: 182.264 | |||||
| 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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