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| SMILES: | O1C([n+]2cc(ccc2)C2[NH+](CCC2)C)C([O-])C(O)C=C1C(=O)[O-] |
| InChI: | InChI=1/C16H20N2O5/c1-17-6-3-5-11(17)10-4-2-7-18(9-10)15-14(20)12(19)8-13(23-15)16(21)22/h2,4,7-9,11-12,14-15,19H,3,5-6H2,1H3,(H,21,22)/t11-,12-,14-,15+/m1/s1 |
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Potential Energy Epot(MMFF94)=68.8159 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 320.345 g/mol | logS: -0.94033 | SlogP: -2.1627 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.10781 | Sterimol/B1: 2.34 | Sterimol/B2: 3.4908 | Sterimol/B3: 5.90603 | |||
| Sterimol/B4: 6.41018 | Sterimol/L: 15.7465 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 549.745 | Positive charged surface: 371.747 | Negative charged surface: 177.998 | Volume: 295.875 | |||
| Hydrophobic surface: 326.865 | Hydrophilic surface: 222.88 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 3 | Basic groups: 2 | |||
| Chiral centers: 4 | ||||||
| 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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