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| SMILES: | O(C)c1ccccc1C(=O)N\C(=C/c1ccccc1)\C(=O)Nc1ccc(cc1)C(=O)NCC(= O)[O-] |
| InChI: | InChI=1/C26H23N3O6/c1-35-22-10-6-5-9-20(22)25(33)29-21(15-17-7-3-2-4-8-17)26(34)28-19-13-11-18(12-14-19)24(32)27-16-23(30)31/h2-15H,16H2,1H3,(H,27,32)(H,28,34)(H,29,33)(H,30,31)/p-1/b21-15+ |
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Potential Energy Epot(MMFF94)=119.103 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 472.477 g/mol | logS: -6.31951 | SlogP: 1.5845 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.13374 | Sterimol/B1: 2.44614 | Sterimol/B2: 2.48877 | Sterimol/B3: 6.586 | |||
| Sterimol/B4: 12.7022 | Sterimol/L: 17.5455 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 788.4 | Positive charged surface: 453.241 | Negative charged surface: 335.159 | Volume: 441.875 | |||
| Hydrophobic surface: 597.795 | Hydrophilic surface: 190.605 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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