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| SMILES: | S(Oc1cc(O)c2c(\C=C\CCCC(=O)CCCC(OC2=O)C)c1)(=O)(=O)[O-] |
| InChI: | InChI=1/C18H22O8S/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(26-27(22,23)24)11-16(20)17(13)18(21)25-12/h3,7,10-12,20H,2,4-6,8-9H2,1H3,(H,22,23,24)/p-1/b7-3+/t12-/m0/s1 |
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Potential Energy Epot(MMFF94)=63.7155 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 397.424 g/mol | logS: -3.51033 | SlogP: 2.713 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0726104 | Sterimol/B1: 2.3167 | Sterimol/B2: 2.36809 | Sterimol/B3: 4.39834 | |||
| Sterimol/B4: 8.83584 | Sterimol/L: 16.5379 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 579.982 | Positive charged surface: 318.043 | Negative charged surface: 261.939 | Volume: 342.875 | |||
| Hydrophobic surface: 349.378 | Hydrophilic surface: 230.604 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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