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| SMILES: | OC1CCC2C3C(CCC12C)C1(CC(C=O)C(=O)CC1CC3)C |
| InChI: | InChI=1/C20H30O3/c1-19-8-7-16-14(15(19)5-6-18(19)23)4-3-13-9-17(22)12(11-21)10-20(13,16)2/h11-16,18,23H,3-10H2,1-2H3/t12-,13-,14-,15-,16-,18-,19-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=117.98 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 318.457 g/mol | logS: -4.45372 | SlogP: 3.3841 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.122051 | Sterimol/B1: 2.05217 | Sterimol/B2: 3.71342 | Sterimol/B3: 4.72698 | |||
| Sterimol/B4: 5.70919 | Sterimol/L: 14.3089 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 515.562 | Positive charged surface: 368.555 | Negative charged surface: 147.007 | Volume: 317.875 | |||
| Hydrophobic surface: 356.666 | Hydrophilic surface: 158.896 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
