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| SMILES: | O=C([O-])CC(C\C=C\C(\C=C\C=1C(CCCC=1C)(C)C)C)C |
| InChI: | InChI=1/C20H32O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8,11-12,15-16H,7,9-10,13-14H2,1-5H3,(H,21,22)/p-1/b8-6+,12-11+/t15-,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=38.8283 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 303.466 g/mol | logS: -7.06341 | SlogP: 4.4277 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0717673 | Sterimol/B1: 2.65753 | Sterimol/B2: 3.46574 | Sterimol/B3: 3.99979 | |||
| Sterimol/B4: 7.12104 | Sterimol/L: 18.0864 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 624.642 | Positive charged surface: 438.511 | Negative charged surface: 186.131 | Volume: 345.375 | |||
| Hydrophobic surface: 458.997 | Hydrophilic surface: 165.645 | |||||
| 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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