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| SMILES: | O(C(=O)C)C1CCC2(C(CCC3(C2CC=C2C4CC(CCC4(CCC23C)C)(C)C)C)C1(C (=O)[O-])C)C |
| InChI: | InChI=1/C32H50O4/c1-20(33)36-25-12-13-29(5)23-10-9-21-22-19-27(2,3)15-16-28(22,4)17-18-30(21,6)31(23,7)14-11-24(29)32(25,8)26(34)35/h9,22-25H,10-19H2,1-8H3,(H,34,35)/p-1/t22-,23-,24-,25-,28+,29+,30-,31+,32+/m0/s1 |
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Potential Energy Epot(MMFF94)=169.104 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 497.74 g/mol | logS: -11.0675 | SlogP: 6.4697 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.158788 | Sterimol/B1: 2.60993 | Sterimol/B2: 3.70914 | Sterimol/B3: 5.48987 | |||
| Sterimol/B4: 9.39135 | Sterimol/L: 16.6164 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 702.51 | Positive charged surface: 485.899 | Negative charged surface: 216.611 | Volume: 522.125 | |||
| Hydrophobic surface: 528.08 | Hydrophilic surface: 174.43 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| 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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