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| SMILES: | OC(C(CC)C(=O)[O-])(CC(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C8H12O7/c1-2-4(6(11)12)8(15,7(13)14)3-5(9)10/h4,15H,2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-3/t4-,8+/m1/s1 |
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Potential Energy Epot(MMFF94)=78.1434 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 217.153 g/mol | logS: -0.6377 | SlogP: -4.6165 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.178917 | Sterimol/B1: 2.77767 | Sterimol/B2: 3.86039 | Sterimol/B3: 4.31709 | |||
| Sterimol/B4: 4.41533 | Sterimol/L: 11.4393 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 366.472 | Positive charged surface: 147.075 | Negative charged surface: 219.396 | Volume: 172 | |||
| Hydrophobic surface: 111.21 | Hydrophilic surface: 255.262 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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