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| SMILES: | OC1CCC2C(=CCC3C4(CCC(C(CCC=C(C)C)C)C4(CCC23C)C)C)C1(C)C |
| InChI: | InChI=1/C30H50O/c1-20(2)10-9-11-21(3)22-16-17-30(8)25-14-12-23-24(13-15-26(31)27(23,4)5)28(25,6)18-19-29(22,30)7/h10,12,21-22,24-26,31H,9,11,13-19H2,1-8H3/t21-,22+,24-,25-,26+,28+,29-,30+/m1/s1 |
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Potential Energy Epot(MMFF94)=417.5 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 426.729 g/mol | logS: -10.5335 | SlogP: 8.335 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.317088 | Sterimol/B1: 2.11698 | Sterimol/B2: 3.96841 | Sterimol/B3: 7.40531 | |||
| Sterimol/B4: 7.66663 | Sterimol/L: 14.6367 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 660.475 | Positive charged surface: 480.074 | Negative charged surface: 180.401 | Volume: 465.375 | |||
| Hydrophobic surface: 534.156 | Hydrophilic surface: 126.319 | |||||
| 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.