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| SMILES: | O(C)c1cccc(C2NC(C3C2C(=O)N(C)C3=O)(Cc2ccccc2)C(=O)[O-])c1O |
| InChI: | InChI=1/C22H22N2O6/c1-24-19(26)15-16(20(24)27)22(21(28)29,11-12-7-4-3-5-8-12)23-17(15)13-9-6-10-14(30-2)18(13)25/h3-10,15-17,23,25H,11H2,1-2H3,(H,28,29)/p-1/t15-,16-,17+,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=81.3288 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.418 g/mol | logS: -3.164 | SlogP: 0.10297 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.198353 | Sterimol/B1: 2.23907 | Sterimol/B2: 3.77908 | Sterimol/B3: 5.61755 | |||
| Sterimol/B4: 11.0156 | Sterimol/L: 15.1375 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 625.491 | Positive charged surface: 396.908 | Negative charged surface: 228.582 | Volume: 373.375 | |||
| Hydrophobic surface: 477.37 | Hydrophilic surface: 148.121 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 2 | 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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