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| SMILES: | OC1CC2CCC3C4CCC(C(CCC(O)=O)C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17-,18-,19+,20-,21+,23-,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=144.394 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 376.581 g/mol | logS: -8.23541 | SlogP: 5.5071 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.1734 | Sterimol/B1: 3.37698 | Sterimol/B2: 3.38485 | Sterimol/B3: 5.57738 | |||
| Sterimol/B4: 6.5303 | Sterimol/L: 15.6959 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 598.744 | Positive charged surface: 430.874 | Negative charged surface: 167.87 | Volume: 388.875 | |||
| Hydrophobic surface: 402.239 | Hydrophilic surface: 196.505 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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
