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| SMILES: | OC1(CC2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C)C |
| InChI: | InChI=1/C28H48O/c1-19(2)8-7-9-20(3)23-12-13-24-22-11-10-21-18-26(4,29)16-17-27(21,5)25(22)14-15-28(23,24)6/h10,19-20,22-25,29H,7-9,11-18H2,1-6H3/t20-,22+,23-,24-,25+,26+,27-,28+/m0/s1 |
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Potential Energy Epot(MMFF94)=208.05 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.691 g/mol | logS: -10.6642 | SlogP: 7.7788 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.131141 | Sterimol/B1: 3.99755 | Sterimol/B2: 4.04152 | Sterimol/B3: 4.49214 | |||
| Sterimol/B4: 8.28727 | Sterimol/L: 16.5482 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 674.69 | Positive charged surface: 495.875 | Negative charged surface: 178.816 | Volume: 445.25 | |||
| Hydrophobic surface: 517.726 | Hydrophilic surface: 156.964 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.