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| SMILES: | O1C2C(OC1(C)C)C1OC(OC1OC2C(=O)NCC(O)=O)(C)C |
| InChI: | InChI=1/C14H21NO8/c1-13(2)20-7-8(21-13)10-12(23-14(3,4)22-10)19-9(7)11(18)15-5-6(16)17/h7-10,12H,5H2,1-4H3,(H,15,18)(H,16,17)/t7-,8+,9+,10-,12-/m1/s1 |
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Potential Energy Epot(MMFF94)=80.4323 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 331.321 g/mol | logS: -2.22016 | SlogP: -0.4163 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.141269 | Sterimol/B1: 2.31482 | Sterimol/B2: 3.13869 | Sterimol/B3: 4.55199 | |||
| Sterimol/B4: 7.84972 | Sterimol/L: 15.4497 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 550.412 | Positive charged surface: 355.193 | Negative charged surface: 195.219 | Volume: 285.875 | |||
| Hydrophobic surface: 266.411 | Hydrophilic surface: 284.001 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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