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| SMILES: | OC1CC2=CCC3C4CCC(C(CCC(C(C)C)CC)C)C4(CCC3C2(CC1)CO)C |
| InChI: | InChI=1/C29H50O2/c1-6-21(19(2)3)8-7-20(4)25-11-12-26-24-10-9-22-17-23(31)13-16-29(22,18-30)27(24)14-15-28(25,26)5/h9,19-21,23-27,30-31H,6-8,10-18H2,1-5H3/t20-,21+,23-,24+,25-,26-,27+,28+,29+/m0/s1 |
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Potential Energy Epot(MMFF94)=259.916 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 430.717 g/mol | logS: -9.89729 | SlogP: 6.9972 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.124157 | Sterimol/B1: 2.50822 | Sterimol/B2: 3.90345 | Sterimol/B3: 6.21894 | |||
| Sterimol/B4: 7.01973 | Sterimol/L: 17.2022 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 699.199 | Positive charged surface: 532.953 | Negative charged surface: 166.245 | Volume: 468.25 | |||
| Hydrophobic surface: 523.108 | Hydrophilic surface: 176.091 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| 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.