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| SMILES: | O1C(C(=O)[O-])C(O)C(O)C([O-])C1[n+]1cc(ccc1)C1[NH+](CCC1)C |
| InChI: | InChI=1/C16H22N2O6/c1-17-6-3-5-10(17)9-4-2-7-18(8-9)15-13(21)11(19)12(20)14(24-15)16(22)23/h2,4,7-8,10-15,19-20H,3,5-6H2,1H3,(H,22,23)/t10-,11-,12+,13-,14-,15+/m1/s1 |
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Potential Energy Epot(MMFF94)=87.1693 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 338.36 g/mol | logS: -0.2882 | SlogP: -3.3171 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.102897 | Sterimol/B1: 2.29863 | Sterimol/B2: 3.47052 | Sterimol/B3: 6.07492 | |||
| Sterimol/B4: 6.29737 | Sterimol/L: 15.8066 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 562.207 | Positive charged surface: 384.507 | Negative charged surface: 177.701 | Volume: 308 | |||
| Hydrophobic surface: 331.465 | Hydrophilic surface: 230.742 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 3 | Basic groups: 2 | |||
| Chiral centers: 6 | ||||||
| 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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