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| SMILES: | O1C2CC\C(=C/C(O)C(CC\C(=C\CCC12C)\C)C(C)=C)\COC(=O)C |
| InChI: | InChI=1/C22H34O4/c1-15(2)19-10-8-16(3)7-6-12-22(5)21(26-22)11-9-18(13-20(19)24)14-25-17(4)23/h7,13,19-21,24H,1,6,8-12,14H2,2-5H3/b16-7-,18-13-/t19-,20-,21-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=182.512 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.51 g/mol | logS: -3.38377 | SlogP: 4.4871 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.211795 | Sterimol/B1: 2.34789 | Sterimol/B2: 5.03657 | Sterimol/B3: 6.04443 | |||
| Sterimol/B4: 6.84894 | Sterimol/L: 15.1757 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 609.137 | Positive charged surface: 389.983 | Negative charged surface: 219.154 | Volume: 379.125 | |||
| Hydrophobic surface: 481.036 | Hydrophilic surface: 128.101 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.