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| SMILES: | Fc1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)NC(Cc1c2c([nH]c1)cccc2 )C(=O)[O-] |
| InChI: | InChI=1/C27H22FN3O4/c28-20-12-10-17(11-13-20)14-23(30-25(32)18-6-2-1-3-7-18)26(33)31-24(27(34)35)15-19-16-29-22-9-5-4-8-21(19)22/h1-14,16,24,29H,15H2,(H,30,32)(H,31,33)(H,34,35)/p-1/b23-14+/t24-/m0/s1 |
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Potential Energy Epot(MMFF94)=103.756 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 470.48 g/mol | logS: -6.71339 | SlogP: 2.55527 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.128658 | Sterimol/B1: 2.097 | Sterimol/B2: 4.10534 | Sterimol/B3: 4.39707 | |||
| Sterimol/B4: 8.90877 | Sterimol/L: 16.5428 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 666.407 | Positive charged surface: 363.333 | Negative charged surface: 300.081 | Volume: 435.75 | |||
| Hydrophobic surface: 513.077 | Hydrophilic surface: 153.33 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | 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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