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| SMILES: | OC1CCC2(C(C1(C)C)C(O)CC1(C2CC=C2C3CC(CCC3(CCC12C)C(=O)[O-])( C)C)C)C |
| InChI: | InChI=1/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-21-27(5)11-10-22(32)26(3,4)23(27)20(31)17-29(21,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/p-1/t19-,20+,21+,22-,23+,27+,28+,29+,30-/m0/s1 |
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Potential Energy Epot(MMFF94)=164.813 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 471.702 g/mol | logS: -7.22409 | SlogP: 4.8697 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.169443 | Sterimol/B1: 3.54275 | Sterimol/B2: 3.57647 | Sterimol/B3: 5.55913 | |||
| Sterimol/B4: 6.95322 | Sterimol/L: 16.186 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 657.43 | Positive charged surface: 456.673 | Negative charged surface: 200.757 | Volume: 492 | |||
| Hydrophobic surface: 448.836 | Hydrophilic surface: 208.594 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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: 0 | Oprea's lead like rule: 0 | ||||
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