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| SMILES: | O(C(=O)CCC(O)=O)C1CC2CCC3C4CCC(C(=O)C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C25H38O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h16-21H,4-14H2,1-3H3,(H,27,28)/t16-,17-,18+,19+,20-,21+,24-,25+/m0/s1 |
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Potential Energy Epot(MMFF94)=138.444 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.574 g/mol | logS: -6.57434 | SlogP: 5.0109 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0686184 | Sterimol/B1: 2.05326 | Sterimol/B2: 4.0084 | Sterimol/B3: 4.52553 | |||
| Sterimol/B4: 7.29408 | Sterimol/L: 20.9973 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 674.628 | Positive charged surface: 475.56 | Negative charged surface: 199.068 | Volume: 415.375 | |||
| Hydrophobic surface: 487.101 | Hydrophilic surface: 187.527 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
