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| SMILES: | O=C([O-])\C=C(/C=C/CC1(CC2=C(CCCC2(C)C)C1C)C)\C |
| InChI: | InChI=1/C20H30O2/c1-14(12-18(21)22)8-6-11-20(5)13-17-16(15(20)2)9-7-10-19(17,3)4/h6,8,12,15H,7,9-11,13H2,1-5H3,(H,21,22)/p-1/b8-6+,14-12+/t15-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=47.9937 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 301.45 g/mol | logS: -7.0964 | SlogP: 4.1817 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.142651 | Sterimol/B1: 2.24342 | Sterimol/B2: 2.30806 | Sterimol/B3: 5.41965 | |||
| Sterimol/B4: 7.56033 | Sterimol/L: 16.2439 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 579.094 | Positive charged surface: 377.91 | Negative charged surface: 201.184 | Volume: 332 | |||
| Hydrophobic surface: 407.805 | Hydrophilic surface: 171.289 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 0 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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