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| SMILES: | O1C(CO)C(O)C(O)C(O)C1OC(C(O)C(O)C(=O)[O-])C(O)CO |
| InChI: | InChI=1/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/p-1/t3-,4-,5+,6+,7-,8-,9-,10-,12+/m1/s1 |
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Potential Energy Epot(MMFF94)=102.321 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 357.288 g/mol | logS: 1.45864 | SlogP: -7.0036 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.27832 | Sterimol/B1: 2.74915 | Sterimol/B2: 4.12789 | Sterimol/B3: 5.43553 | |||
| Sterimol/B4: 7.89399 | Sterimol/L: 11.172 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 525.567 | Positive charged surface: 327.099 | Negative charged surface: 198.468 | Volume: 286 | |||
| Hydrophobic surface: 159.997 | Hydrophilic surface: 365.57 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 10 | Acid groups: 2 | 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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