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| SMILES: | FC(F)(F)c1cc(ccc1)-c1cc2c(NC(=O)C3N(CCN(C3)C(=O)CC(CC(=O)[O- ])(C)C)C2=O)cc1 |
| InChI: | InChI=1/C26H26F3N3O5/c1-25(2,13-22(34)35)12-21(33)31-8-9-32-20(14-31)23(36)30-19-7-6-16(11-18(19)24(32)37)15-4-3-5-17(10-15)26(27,28)29/h3-7,10-11,20H,8-9,12-14H2,1-2H3,(H,30,36)(H,34,35)/p-1/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=131.674 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 516.496 g/mol | logS: -6.72664 | SlogP: 2.8453 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0461101 | Sterimol/B1: 2.88834 | Sterimol/B2: 3.50679 | Sterimol/B3: 5.29967 | |||
| Sterimol/B4: 5.61677 | Sterimol/L: 23.1592 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 766.247 | Positive charged surface: 406.042 | Negative charged surface: 356.289 | Volume: 450.75 | |||
| Hydrophobic surface: 441.067 | Hydrophilic surface: 325.18 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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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