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| SMILES: | O1C(C(=O)[O-])C(O)C(O)C(O)C1OC(C(O)C(O)C=O)C(O)C(=O)[O-] |
| InChI: | InChI=1/C12H18O13/c13-1-2(14)3(15)8(7(19)10(20)21)24-12-6(18)4(16)5(17)9(25-12)11(22)23/h1-9,12,14-19H,(H,20,21)(H,22,23)/p-2/t2-,3+,4-,5+,6-,7+,8+,9-,12+/m1/s1 |
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Potential Energy Epot(MMFF94)=106.1 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 368.247 g/mol | logS: 0.76472 | SlogP: -8.0394 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.119515 | Sterimol/B1: 2.45055 | Sterimol/B2: 2.6101 | Sterimol/B3: 4.57526 | |||
| Sterimol/B4: 7.9716 | Sterimol/L: 13.4465 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 509.576 | Positive charged surface: 255.596 | Negative charged surface: 253.98 | Volume: 277.5 | |||
| Hydrophobic surface: 124.314 | Hydrophilic surface: 385.262 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 9 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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