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| SMILES: | S(OC1CC2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C)(=O)(=O)[O -] |
| InChI: | InChI=1/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/p-1/t19-,21-,22+,23-,24-,25-,26+,27-/m1/s1 |
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Potential Energy Epot(MMFF94)=81.9534 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 465.719 g/mol | logS: -10.8861 | SlogP: 6.8732 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.10624 | Sterimol/B1: 3.03807 | Sterimol/B2: 5.02447 | Sterimol/B3: 5.48847 | |||
| Sterimol/B4: 7.77427 | Sterimol/L: 18.7224 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 744.339 | Positive charged surface: 504.797 | Negative charged surface: 239.542 | Volume: 475.375 | |||
| Hydrophobic surface: 537.335 | Hydrophilic surface: 207.004 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 3 | 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: 0 | ||||
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