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| SMILES: | S(OC1C\C(=C\C=C/2\C3CCC(C(CCCC(C)C)C)C3(CCC\2)C)\C(CC1)=C)(= O)(=O)[O-] |
| InChI: | InChI=1/C27H44O4S/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(14-11-20(23)3)31-32(28,29)30/h12-13,19,21,24-26H,3,6-11,14-18H2,1-2,4-5H3,(H,28,29,30)/p-1/b22-12+,23-13-/t21-,24+,25-,26-,27+/m0/s1 |
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Potential Energy Epot(MMFF94)=64.7017 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 463.703 g/mol | logS: -10.6945 | SlogP: 7.1035 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.086137 | Sterimol/B1: 3.49129 | Sterimol/B2: 4.11675 | Sterimol/B3: 5.78397 | |||
| Sterimol/B4: 7.19433 | Sterimol/L: 21.0704 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 797.094 | Positive charged surface: 520.271 | Negative charged surface: 276.822 | Volume: 482.875 | |||
| Hydrophobic surface: 577.689 | Hydrophilic surface: 219.405 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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