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| SMILES: | OC1CCC2C3C(CCC12C)C(C(O)=O)C(CC3)CC |
| InChI: | InChI=1/C17H28O3/c1-3-10-4-5-11-12(15(10)16(19)20)8-9-17(2)13(11)6-7-14(17)18/h10-15,18H,3-9H2,1-2H3,(H,19,20)/t10-,11-,12+,13+,14+,15+,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=74.4336 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 280.408 g/mol | logS: -3.79056 | SlogP: 3.3106 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.101268 | Sterimol/B1: 2.92818 | Sterimol/B2: 3.13101 | Sterimol/B3: 3.58025 | |||
| Sterimol/B4: 6.29299 | Sterimol/L: 14.5113 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 492.345 | Positive charged surface: 364.706 | Negative charged surface: 127.639 | Volume: 287.5 | |||
| Hydrophobic surface: 338.27 | Hydrophilic surface: 154.075 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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
