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| SMILES: | OC1CC2=CCC3C4CCC(C(CCC(OC)=O)C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C25H40O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h6,16,18-22,26H,5,7-15H2,1-4H3/t16-,18-,19+,20-,21-,22+,24+,25-/m1/s1 |
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Potential Energy Epot(MMFF94)=151.373 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.592 g/mol | logS: -7.61205 | SlogP: 5.5156 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.111693 | Sterimol/B1: 2.56211 | Sterimol/B2: 3.37839 | Sterimol/B3: 4.53382 | |||
| Sterimol/B4: 8.23983 | Sterimol/L: 16.8649 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 634.616 | Positive charged surface: 487.784 | Negative charged surface: 146.832 | Volume: 406.875 | |||
| Hydrophobic surface: 496.257 | Hydrophilic surface: 138.359 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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.