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| SMILES: | O1C(CO)C(O)C(O)C([O-])C1n1cc(c2c1cccc2)\C=C\C(=O)[O-] |
| InChI: | InChI=1/C17H18NO7/c19-8-12-14(22)15(23)16(24)17(25-12)18-7-9(5-6-13(20)21)10-3-1-2-4-11(10)18/h1-7,12,14-17,19,22-23H,8H2,(H,20,21)/q-1/p-1/b6-5+/t12-,14-,15+,16+,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=73.096 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 347.323 g/mol | logS: -1.73803 | SlogP: -1.0895 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.175246 | Sterimol/B1: 3.02689 | Sterimol/B2: 4.46753 | Sterimol/B3: 4.57275 | |||
| Sterimol/B4: 9.80204 | Sterimol/L: 12.9691 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 548.203 | Positive charged surface: 266.04 | Negative charged surface: 277.61 | Volume: 304.25 | |||
| Hydrophobic surface: 286.682 | Hydrophilic surface: 261.521 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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