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| SMILES: | O(C(=O)CCC1CCCCC1)C1CC2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1 )C)C |
| InChI: | InChI=1/C36H60O2/c1-25(2)10-9-11-26(3)31-17-18-32-30-16-15-28-24-29(38-34(37)19-14-27-12-7-6-8-13-27)20-22-35(28,4)33(30)21-23-36(31,32)5/h15,25-27,29-33H,6-14,16-24H2,1-5H3/t26-,29-,30+,31+,32-,33+,35-,36+/m0/s1 |
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Potential Energy Epot(MMFF94)=175.722 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 524.874 g/mol | logS: -14.1461 | SlogP: 10.3001 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0379831 | Sterimol/B1: 2.19993 | Sterimol/B2: 3.50658 | Sterimol/B3: 4.16876 | |||
| Sterimol/B4: 11.5911 | Sterimol/L: 22.7338 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 897.454 | Positive charged surface: 692.724 | Negative charged surface: 204.729 | Volume: 579 | |||
| Hydrophobic surface: 774.898 | Hydrophilic surface: 122.556 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.