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| SMILES: | OC1C(CO)C(O)C(O)C([O-])C1[NH2+]C1C=C(CO)C(O)C(O)C1O |
| InChI: | InChI=1/C14H24NO9/c16-2-4-1-6(11(21)13(23)8(4)18)15-7-9(19)5(3-17)10(20)14(24)12(7)22/h1,5-21,23-24H,2-3H2/q-1/p+1/t5-,6+,7+,8-,9+,10-,11+,12+,13+,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=33.9127 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 351.352 g/mol | logS: 1.52883 | SlogP: -6.1941 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.111166 | Sterimol/B1: 3.48538 | Sterimol/B2: 3.85321 | Sterimol/B3: 3.89858 | |||
| Sterimol/B4: 5.15968 | Sterimol/L: 14.7066 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 541.202 | Positive charged surface: 392.399 | Negative charged surface: 148.802 | Volume: 299.125 | |||
| Hydrophobic surface: 215.159 | Hydrophilic surface: 326.043 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 8 | Acid groups: 1 | Basic groups: 1 | |||
| Chiral centers: 10 | ||||||
| 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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