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| SMILES: | Fc1cc(F)c(F)cc1CC(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(=O)[O-] |
| InChI: | InChI=1/C25H20F3NO4/c26-21-12-23(28)22(27)10-14(21)9-15(11-24(30)31)29-25(32)33-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,10,12,15,20H,9,11,13H2,(H,29,32)(H,30,31)/p-1/t15-/m1/s1 |
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Potential Energy Epot(MMFF94)=55.3248 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 454.424 g/mol | logS: -6.94516 | SlogP: 3.69367 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0664347 | Sterimol/B1: 3.72696 | Sterimol/B2: 3.75139 | Sterimol/B3: 4.27632 | |||
| Sterimol/B4: 8.70762 | Sterimol/L: 15.0118 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 684.002 | Positive charged surface: 329.815 | Negative charged surface: 344.136 | Volume: 400 | |||
| Hydrophobic surface: 574.819 | Hydrophilic surface: 109.183 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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: 0 | Oprea's lead like rule: 1 | ||||
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