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| SMILES: | O1C(CO)C(O)C(O)C(O)C1OCC1[NH2+]C(C[O-])C(O)C(O)C1[O-] |
| InChI: | InChI=1/C13H23NO10/c15-1-4-7(17)10(20)8(18)5(14-4)3-23-13-12(22)11(21)9(19)6(2-16)24-13/h4-14,16-17,19-22H,1-3H2/q-2/p+1/t4-,5-,6-,7-,8+,9+,10-,11+,12+,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=60.3693 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 354.332 g/mol | logS: 1.6805 | SlogP: -5.9315 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0779709 | Sterimol/B1: 2.32992 | Sterimol/B2: 2.88261 | Sterimol/B3: 4.49581 | |||
| Sterimol/B4: 7.2652 | Sterimol/L: 14.2809 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 533.514 | Positive charged surface: 351.172 | Negative charged surface: 182.342 | Volume: 293.125 | |||
| Hydrophobic surface: 249.127 | Hydrophilic surface: 284.387 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 8 | Acid groups: 2 | Basic groups: 1 | |||
| Chiral centers: 10 | ||||||
| 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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