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| SMILES: | OC1CCC2(C(CCC3C2=CCC(C3)(C=C)C)C1(C)C)C |
| InChI: | InChI=1/C20H32O/c1-6-19(4)11-9-15-14(13-19)7-8-16-18(2,3)17(21)10-12-20(15,16)5/h6,9,14,16-17,21H,1,7-8,10-13H2,2-5H3/t14-,16+,17+,19+,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=117.181 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 288.475 g/mol | logS: -5.5395 | SlogP: 5.1123 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.142212 | Sterimol/B1: 2.49351 | Sterimol/B2: 3.57079 | Sterimol/B3: 4.83684 | |||
| Sterimol/B4: 5.0859 | Sterimol/L: 15.0774 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 504.469 | Positive charged surface: 362.912 | Negative charged surface: 141.557 | Volume: 317.625 | |||
| Hydrophobic surface: 365.727 | Hydrophilic surface: 138.742 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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.