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| SMILES: | O(CC(=O)[O-])C1CCC2C3C(CCC12C)c1c(cc(OCC(=O)[O-])cc1)CC3 |
| InChI: | InChI=1/C22H28O6/c1-22-9-8-16-15-5-3-14(27-11-20(23)24)10-13(15)2-4-17(16)18(22)6-7-19(22)28-12-21(25)26/h3,5,10,16-19H,2,4,6-9,11-12H2,1H3,(H,23,24)(H,25,26)/p-2/t16-,17-,18-,19-,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=120.86 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.444 g/mol | logS: -5.48848 | SlogP: 0.80647 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0659617 | Sterimol/B1: 1.969 | Sterimol/B2: 4.35239 | Sterimol/B3: 4.97902 | |||
| Sterimol/B4: 5.76452 | Sterimol/L: 19.8291 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 637.857 | Positive charged surface: 388.213 | Negative charged surface: 249.644 | Volume: 364.75 | |||
| Hydrophobic surface: 419.563 | Hydrophilic surface: 218.294 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 4 | 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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