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| SMILES: | O=C([O-])c1c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c 1C(=O)[O-] |
| InChI: | InChI=1/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p-6 |
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Potential Energy Epot(MMFF94)=246.768 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 336.12 g/mol | logS: -2.76398 | SlogP: -8.1324 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.119084 | Sterimol/B1: 2.847 | Sterimol/B2: 2.84817 | Sterimol/B3: 3.92688 | |||
| Sterimol/B4: 6.35358 | Sterimol/L: 10.7148 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 440.184 | Positive charged surface: 31.9037 | Negative charged surface: 408.28 | Volume: 226.875 | |||
| Hydrophobic surface: 24.4261 | Hydrophilic surface: 415.7579 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 0 | Acid groups: 12 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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