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| SMILES: | BrC1CC(OC1COC(c1ccccc1)(c1ccccc1)c1ccccc1)N1C=C(C)C(=O)NC1=O |
| InChI: | InChI=1/C29H27BrN2O4/c1-20-18-32(28(34)31-27(20)33)26-17-24(30)25(36-26)19-35-29(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,18,24-26H,17,19H2,1H3,(H,31,33,34)/t24-,25+,26-/m1/s1 |
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Potential Energy Epot(MMFF94)=132.024 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 547.449 g/mol | logS: -7.23786 | SlogP: 6.0606 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.224269 | Sterimol/B1: 5.42341 | Sterimol/B2: 5.82266 | Sterimol/B3: 6.11423 | |||
| Sterimol/B4: 6.73221 | Sterimol/L: 16.6853 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 776.476 | Positive charged surface: 419.033 | Negative charged surface: 357.443 | Volume: 477.25 | |||
| Hydrophobic surface: 597.608 | Hydrophilic surface: 178.868 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.