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| SMILES: | O1C(O)=C(C(=O)CCC(C\C=C\C(O)(C(O)C(CC)C)C(=O)[O-])=C)C(=O)CC 1C |
| InChI: | InChI=1/C21H30O8/c1-5-13(3)18(24)21(28,20(26)27)10-6-7-12(2)8-9-15(22)17-16(23)11-14(4)29-19(17)25/h6,10,13-14,18,24-25,28H,2,5,7-9,11H2,1,3-4H3,(H,26,27)/p-1/b10-6+/t13-,14+,18+,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=69.3575 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.455 g/mol | logS: -3.57245 | SlogP: 0.8737 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0585873 | Sterimol/B1: 3.82155 | Sterimol/B2: 4.58628 | Sterimol/B3: 4.63178 | |||
| Sterimol/B4: 7.30126 | Sterimol/L: 19.3191 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 723.658 | Positive charged surface: 455.258 | Negative charged surface: 268.4 | Volume: 394.125 | |||
| Hydrophobic surface: 397.959 | Hydrophilic surface: 325.699 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | 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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