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| SMILES: | O1C(C)C([NH2+]C2C=C(CO)C(O)C(O)C2O)C([O-])C(O)C1O |
| InChI: | InChI=1/C13H22NO8/c1-4-7(10(18)12(20)13(21)22-4)14-6-2-5(3-15)8(16)11(19)9(6)17/h2,4,6-17,19-21H,3H2,1H3/q-1/p+1/t4-,6+,7+,8-,9+,10-,11-,12-,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=38.4012 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 321.326 g/mol | logS: 0.8495 | SlogP: -4.8009 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0845396 | Sterimol/B1: 2.53026 | Sterimol/B2: 3.00658 | Sterimol/B3: 3.7841 | |||
| Sterimol/B4: 7.35565 | Sterimol/L: 13.8939 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 500.939 | Positive charged surface: 337.209 | Negative charged surface: 163.73 | Volume: 280.5 | |||
| Hydrophobic surface: 199.843 | Hydrophilic surface: 301.096 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 7 | Acid groups: 1 | Basic groups: 1 | |||
| Chiral centers: 9 | ||||||
| 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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