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| SMILES: | S(Oc1ccc(cc1OC)CCC(=O)[O-])(=O)(=O)[O-] |
| InChI: | InChI=1/C10H12O7S/c1-16-9-6-7(3-5-10(11)12)2-4-8(9)17-18(13,14)15/h2,4,6H,3,5H2,1H3,(H,11,12)(H,13,14,15)/p-2 |
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Potential Energy Epot(MMFF94)=45.1864 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 274.249 g/mol | logS: -1.86287 | SlogP: -0.78333 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0639976 | Sterimol/B1: 2.29949 | Sterimol/B2: 2.97837 | Sterimol/B3: 3.16095 | |||
| Sterimol/B4: 7.34607 | Sterimol/L: 14.6715 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 459.819 | Positive charged surface: 221.078 | Negative charged surface: 238.742 | Volume: 217 | |||
| Hydrophobic surface: 231.404 | Hydrophilic surface: 228.415 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 5 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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