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| SMILES: | O=C1CC(C)C(\C=C\C(O)C(CCCCC)(C)C)C1C\C=C\CCCC(=O)[O-] |
| InChI: | InChI=1/C24H40O4/c1-5-6-11-16-24(3,4)22(26)15-14-19-18(2)17-21(25)20(19)12-9-7-8-10-13-23(27)28/h7,9,14-15,18-20,22,26H,5-6,8,10-13,16-17H2,1-4H3,(H,27,28)/p-1/b9-7+,15-14+/t18-,19+,20-,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=37.0723 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 391.572 g/mol | logS: -5.02927 | SlogP: 4.2178 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0468369 | Sterimol/B1: 3.02608 | Sterimol/B2: 3.91344 | Sterimol/B3: 4.61999 | |||
| Sterimol/B4: 9.80668 | Sterimol/L: 21.6533 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 774.123 | Positive charged surface: 540.881 | Negative charged surface: 233.243 | Volume: 429.875 | |||
| Hydrophobic surface: 522.345 | Hydrophilic surface: 251.778 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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