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| SMILES: | OC(=O)C1CC(C(=O)[O-])C(CC1C(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C10H12O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h3-6H,1-2H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/p-3/t3-,4+,5+,6- |
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Potential Energy Epot(MMFF94)=57.5536 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 257.174 g/mol | logS: 0.06645 | SlogP: -4.4207 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.340849 | Sterimol/B1: 2.51553 | Sterimol/B2: 3.54107 | Sterimol/B3: 4.82646 | |||
| Sterimol/B4: 5.58901 | Sterimol/L: 10.8984 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 386.214 | Positive charged surface: 164.709 | Negative charged surface: 221.505 | Volume: 198.875 | |||
| Hydrophobic surface: 103.412 | Hydrophilic surface: 282.802 | |||||
| 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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