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| SMILES: | O1CC(O)C(O)C([O-])C1(O)C\N=C\Cc1c2c([nH]c1)C=CC(=O)C2=O |
| InChI: | InChI=1/C16H17N2O7/c19-10-2-1-9-12(13(10)21)8(5-18-9)3-4-17-7-16(24)15(23)14(22)11(20)6-25-16/h1-2,4-5,11,14-15,18,20,22,24H,3,6-7H2/q-1/b17-4-/t11-,14-,15+,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=3.1036e+08 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 349.319 g/mol | logS: -1.01665 | SlogP: -1.35373 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0597714 | Sterimol/B1: 2.80523 | Sterimol/B2: 3.06379 | Sterimol/B3: 4.03637 | |||
| Sterimol/B4: 6.03954 | Sterimol/L: 16.8853 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 543.44 | Positive charged surface: 322.572 | Negative charged surface: 220.867 | Volume: 297.5 | |||
| Hydrophobic surface: 274.366 | Hydrophilic surface: 269.074 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 1 | Basic groups: 0 | |||
| 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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