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| SMILES: | Oc1cc2c(CCC3C(CCCC23C)(C(O)=O)C)cc1 |
| InChI: | InChI=1/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16/h4,6,10,14,18H,3,5,7-9H2,1-2H3,(H,19,20)/t14-,16-,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=133.715 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 274.36 g/mol | logS: -4.1852 | SlogP: 3.48707 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.200409 | Sterimol/B1: 2.80676 | Sterimol/B2: 3.87147 | Sterimol/B3: 5.08082 | |||
| Sterimol/B4: 5.37748 | Sterimol/L: 12.4528 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 455.279 | Positive charged surface: 305.861 | Negative charged surface: 149.418 | Volume: 266.625 | |||
| Hydrophobic surface: 316.906 | Hydrophilic surface: 138.373 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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
