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| SMILES: | O1C(C(=O)[O-])C(O)C(O)C(O)C1OC(=O)C1C(C)(C)C1\C=C(\C(=O)[O-] )/C |
| InChI: | InChI=1/C16H22O10/c1-5(12(20)21)4-6-7(16(6,2)3)14(24)26-15-10(19)8(17)9(18)11(25-15)13(22)23/h4,6-11,15,17-19H,1-3H3,(H,20,21)(H,22,23)/p-2/b5-4-/t6-,7+,8+,9+,10-,11+,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=73.6417 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.326 g/mol | logS: -1.49266 | SlogP: -3.9445 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.12049 | Sterimol/B1: 2.98154 | Sterimol/B2: 4.16183 | Sterimol/B3: 4.80306 | |||
| Sterimol/B4: 5.56957 | Sterimol/L: 15.01 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 569.566 | Positive charged surface: 313.75 | Negative charged surface: 255.816 | Volume: 315.625 | |||
| Hydrophobic surface: 272.364 | Hydrophilic surface: 297.202 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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