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| SMILES: | O=C([O-])C1(C2CC=C3C(CCC(=C3)C(C)C)C2(CCC1)C)C |
| InChI: | InChI=1/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/p-1/t16-,17+,19+,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=62.9843 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 301.45 g/mol | logS: -5.8231 | SlogP: 3.8715 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.115728 | Sterimol/B1: 2.57628 | Sterimol/B2: 4.51971 | Sterimol/B3: 4.53007 | |||
| Sterimol/B4: 5.21267 | Sterimol/L: 15.2478 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 530.794 | Positive charged surface: 363.33 | Negative charged surface: 167.464 | Volume: 323.625 | |||
| Hydrophobic surface: 389.144 | Hydrophilic surface: 141.65 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 0 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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