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| SMILES: | FC(F)(F)c1cc(ccc1)-c1cc2c(NC(=O)C3N(CC(NC(=O)CC(CC(=O)[O-])( C)C)C3)C2=O)cc1 |
| InChI: | InChI=1/C26H26F3N3O5/c1-25(2,12-22(34)35)11-21(33)30-17-10-20-23(36)31-19-7-6-15(9-18(19)24(37)32(20)13-17)14-4-3-5-16(8-14)26(27,28)29/h3-9,17,20H,10-13H2,1-2H3,(H,30,33)(H,31,36)(H,34,35)/p-1/t17-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=113.461 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 516.496 g/mol | logS: -7.0344 | SlogP: 2.8916 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.046267 | Sterimol/B1: 2.6788 | Sterimol/B2: 3.33883 | Sterimol/B3: 4.5058 | |||
| Sterimol/B4: 8.18636 | Sterimol/L: 22.5971 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 772.517 | Positive charged surface: 389.323 | Negative charged surface: 378.485 | Volume: 448.5 | |||
| Hydrophobic surface: 428.382 | Hydrophilic surface: 344.135 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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