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| SMILES: | O(C(=O)CCC(=O)[O-])C\C=C(\CCC1C2(C(CCC1=C)C(CCC2)(C(=O)[O-]) C)C)/C |
| InChI: | InChI=1/C24H36O6/c1-16(12-15-30-21(27)11-10-20(25)26)6-8-18-17(2)7-9-19-23(18,3)13-5-14-24(19,4)22(28)29/h12,18-19H,2,5-11,13-15H2,1,3-4H3,(H,25,26)(H,28,29)/p-2/b16-12-/t18-,19+,23+,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=67.2486 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.53 g/mol | logS: -5.8912 | SlogP: 2.315 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.105844 | Sterimol/B1: 2.31823 | Sterimol/B2: 3.08946 | Sterimol/B3: 4.48788 | |||
| Sterimol/B4: 10.9471 | Sterimol/L: 15.8504 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 688.031 | Positive charged surface: 423.717 | Negative charged surface: 264.315 | Volume: 420.375 | |||
| Hydrophobic surface: 432.409 | Hydrophilic surface: 255.622 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 4 | 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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