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| SMILES: | OC(CNC(=O)C(NC(CCc1ccccc1)C(O)=O)Cc1ccccc1)C(O)=O |
| InChI: | InChI=1/C22H26N2O6/c25-19(22(29)30)14-23-20(26)18(13-16-9-5-2-6-10-16)24-17(21(27)28)12-11-15-7-3-1-4-8-15/h1-10,17-19,24-25H,11-14H2,(H,23,26)(H,27,28)(H,29,30)/t17-,18-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=100.786 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.458 g/mol | logS: -3.1797 | SlogP: 0.83494 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.135654 | Sterimol/B1: 3.28044 | Sterimol/B2: 5.45287 | Sterimol/B3: 5.94543 | |||
| Sterimol/B4: 10.0864 | Sterimol/L: 16.5234 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 709.785 | Positive charged surface: 437.421 | Negative charged surface: 272.363 | Volume: 394.25 | |||
| Hydrophobic surface: 482.885 | Hydrophilic surface: 226.9 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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