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| SMILES: | Brc1ccccc1C(=O)N\C(=C/c1ccc(OC)cc1OC)\C(=O)NC(Cc1ccccc1)C(=O )[O-] |
| InChI: | InChI=1/C27H25BrN2O6/c1-35-19-13-12-18(24(16-19)36-2)15-22(29-25(31)20-10-6-7-11-21(20)28)26(32)30-23(27(33)34)14-17-8-4-3-5-9-17/h3-13,15-16,23H,14H2,1-2H3,(H,29,31)(H,30,32)(H,33,34)/p-1/b22-15-/t23-/m0/s1 |
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Potential Energy Epot(MMFF94)=128.432 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 552.401 g/mol | logS: -7.31966 | SlogP: 2.71457 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.208355 | Sterimol/B1: 4.85739 | Sterimol/B2: 5.24166 | Sterimol/B3: 6.36251 | |||
| Sterimol/B4: 7.84453 | Sterimol/L: 17.5553 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 793.713 | Positive charged surface: 457.698 | Negative charged surface: 336.015 | Volume: 479.375 | |||
| Hydrophobic surface: 665.563 | Hydrophilic surface: 128.15 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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