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| SMILES: | OC(=O)C1C(C(=O)[O-])C(CC1C(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C9H10O8/c10-6(11)2-1-3(7(12)13)5(9(16)17)4(2)8(14)15/h2-5H,1H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/p-3/t2-,3+,4-,5+ |
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Potential Energy Epot(MMFF94)=59.062 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 243.147 g/mol | logS: 0.26822 | SlogP: -4.8108 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.281586 | Sterimol/B1: 2.90866 | Sterimol/B2: 3.0542 | Sterimol/B3: 3.62381 | |||
| Sterimol/B4: 6.18179 | Sterimol/L: 10.6124 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 373.59 | Positive charged surface: 147.109 | Negative charged surface: 226.481 | Volume: 181.125 | |||
| Hydrophobic surface: 83.8299 | Hydrophilic surface: 289.7601 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 6 | 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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