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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)=153.452 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: 0.148217 | Sterimol/B1: 2.15963 | Sterimol/B2: 2.97884 | Sterimol/B3: 6.17239 | |||
| Sterimol/B4: 8.55941 | Sterimol/L: 17.9705 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 722.361 | Positive charged surface: 497.452 | Negative charged surface: 224.909 | Volume: 524.625 | |||
| Hydrophobic surface: 540.039 | Hydrophilic surface: 182.322 | |||||
| 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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