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| SMILES: | O(C(=O)C)C1CCC2(C(CCC3(C2CC=C2C4CC(CCC4(CCC23C)C(=O)[O-])(C) C)C)C1(C)C)C |
| InChI: | InChI=1/C32H50O4/c1-20(33)36-25-12-13-29(6)23(28(25,4)5)11-14-31(8)24(29)10-9-21-22-19-27(2,3)15-17-32(22,26(34)35)18-16-30(21,31)7/h9,22-25H,10-19H2,1-8H3,(H,34,35)/p-1/t22-,23+,24+,25-,29+,30-,31-,32+/m1/s1 |
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Potential Energy Epot(MMFF94)=153.766 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 497.74 g/mol | logS: -9.50027 | SlogP: 6.4697 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.128837 | Sterimol/B1: 2.39902 | Sterimol/B2: 4.2669 | Sterimol/B3: 5.17655 | |||
| Sterimol/B4: 9.88017 | Sterimol/L: 16.7162 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 726.013 | Positive charged surface: 500.451 | Negative charged surface: 225.562 | Volume: 524.125 | |||
| Hydrophobic surface: 545.096 | Hydrophilic surface: 180.917 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 2 | 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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