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| SMILES: | OC1CC2CCC3C4CCC(C(CCC(C(C)C)CC)C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21-,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1 |
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Potential Energy Epot(MMFF94)=165.001 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.734 g/mol | logS: -12.4031 | SlogP: 8.1047 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0654977 | Sterimol/B1: 2.54972 | Sterimol/B2: 4.09513 | Sterimol/B3: 4.90019 | |||
| Sterimol/B4: 6.23539 | Sterimol/L: 20.4548 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 707.263 | Positive charged surface: 537.308 | Negative charged surface: 169.956 | Volume: 469.25 | |||
| Hydrophobic surface: 560.923 | Hydrophilic surface: 146.34 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 10 | ||||||
| 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.