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| SMILES: | OC(=O)C1(CC=C(NC(=O)CC)C=C1NC(=O)c1ccc(cc1)C(O)=O)CC |
| InChI: | InChI=1/C20H22N2O6/c1-3-16(23)21-14-9-10-20(4-2,19(27)28)15(11-14)22-17(24)12-5-7-13(8-6-12)18(25)26/h5-9,11H,3-4,10H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)(H,27,28)/t20-/m1/s1 |
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Potential Energy Epot(MMFF94)=124.839 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.404 g/mol | logS: -3.52492 | SlogP: 2.2933 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0738443 | Sterimol/B1: 2.28432 | Sterimol/B2: 3.42121 | Sterimol/B3: 4.57313 | |||
| Sterimol/B4: 10.7818 | Sterimol/L: 17.2057 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 646.655 | Positive charged surface: 398.727 | Negative charged surface: 247.928 | Volume: 354.25 | |||
| Hydrophobic surface: 367.211 | Hydrophilic surface: 279.444 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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Ions/Tautomers related molecules
