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| SMILES: | O1c2cc(ccc2OC1)CC(NC(=O)c1ccccc1)C(=O)NC(C(=O)[O-])C |
| InChI: | InChI=1/C20H20N2O6/c1-12(20(25)26)21-19(24)15(22-18(23)14-5-3-2-4-6-14)9-13-7-8-16-17(10-13)28-11-27-16/h2-8,10,12,15H,9,11H2,1H3,(H,21,24)(H,22,23)(H,25,26)/p-1/t12-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=80.465 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 383.38 g/mol | logS: -4.07155 | SlogP: 0.01097 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.122956 | Sterimol/B1: 3.10357 | Sterimol/B2: 4.6445 | Sterimol/B3: 5.01674 | |||
| Sterimol/B4: 9.23322 | Sterimol/L: 14.9995 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 635.509 | Positive charged surface: 363.558 | Negative charged surface: 271.952 | Volume: 350.25 | |||
| Hydrophobic surface: 427.007 | Hydrophilic surface: 208.502 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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