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| SMILES: | O1C(OC(C(O)C(N)C=O)C(O)CO)C(O)C(O)C=C1C(=O)[O-] |
| InChI: | InChI=1/C12H19NO10/c13-4(2-14)8(18)10(6(17)3-15)23-12-9(19)5(16)1-7(22-12)11(20)21/h1-2,4-6,8-10,12,15-19H,3,13H2,(H,20,21)/p-1/t4-,5-,6-,8-,9+,10+,12+/m1/s1 |
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Potential Energy Epot(MMFF94)=88.923 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 336.273 g/mol | logS: 0.67752 | SlogP: -5.6762 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.119514 | Sterimol/B1: 2.99524 | Sterimol/B2: 3.7285 | Sterimol/B3: 4.13346 | |||
| Sterimol/B4: 5.29513 | Sterimol/L: 13.5419 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 503.451 | Positive charged surface: 301.778 | Negative charged surface: 201.673 | Volume: 276.5 | |||
| Hydrophobic surface: 148.229 | Hydrophilic surface: 355.222 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 9 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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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