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| SMILES: | OC1CCC2(C(CCC3C2=CCC2(C)C3(CCC2C(CCC(C(C)C)=C)C)C)C1(C)C)C |
| InChI: | InChI=1/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-31(9)25-12-13-26-28(5,6)27(32)16-17-29(26,7)24(25)15-19-30(23,31)8/h15,20,22-23,25-27,32H,3,10-14,16-19H2,1-2,4-9H3/t22-,23-,25-,26+,27+,29-,30-,31+/m1/s1 |
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Potential Energy Epot(MMFF94)=192.7 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 440.756 g/mol | logS: -10.9201 | SlogP: 8.581 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0744969 | Sterimol/B1: 2.08824 | Sterimol/B2: 4.43203 | Sterimol/B3: 4.6787 | |||
| Sterimol/B4: 6.25174 | Sterimol/L: 19.5992 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 715.293 | Positive charged surface: 505.612 | Negative charged surface: 209.681 | Volume: 493.125 | |||
| Hydrophobic surface: 514.451 | Hydrophilic surface: 200.842 | |||||
| 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.