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| SMILES: | O1C(C(O)C(O)CN)C(NC(=O)C)C(O)CC1(OC)C(O)=O |
| InChI: | InChI=1/C12H22N2O8/c1-5(15)14-8-6(16)3-12(21-2,11(19)20)22-10(8)9(18)7(17)4-13/h6-10,16-18H,3-4,13H2,1-2H3,(H,14,15)(H,19,20)/t6-,7-,8-,9-,10+,12-/m1/s1 |
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Potential Energy Epot(MMFF94)=102.617 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 322.314 g/mol | logS: 0.4581 | SlogP: -3.2513 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.261842 | Sterimol/B1: 2.25272 | Sterimol/B2: 3.60776 | Sterimol/B3: 4.7328 | |||
| Sterimol/B4: 9.00716 | Sterimol/L: 12.3672 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 521.921 | Positive charged surface: 382.999 | Negative charged surface: 138.922 | Volume: 279.625 | |||
| Hydrophobic surface: 239.728 | Hydrophilic surface: 282.193 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.