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CHEMBRIDGE-ZINC02873811

 MMsINC code: MMs00731073
Type: Neutral
Formula: C23H15ClFNO3
SMILES:   Clc1cc(ccc1OCc1cc(ccc1)C(O)=O)\C=C(\C#N)/c1cc(F)ccc1
InChI:   InChI=1/C23H15ClFNO3/c24-21-11-15(9-19(13-26)17-4-2-6-20(25)12-17)7-8-22(21)29-14-16-3-1-5-18(10-16)23(27)28/h1-12H,14H2,(H,27,28)/b19-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.828 g/mol  logS: -6.83607  SlogP: 6.08688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772882  Sterimol/B1: 2.36121  Sterimol/B2: 3.88859  Sterimol/B3: 5.24168
  Sterimol/B4: 6.25917  Sterimol/L: 19.1092 
 
 Surface and Volume Properties
  Accessible surface: 658.334  Positive charged surface: 318.379  Negative charged surface: 339.955  Volume: 366.125
  Hydrophobic surface: 480.336  Hydrophilic surface: 177.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs00731074
CHEMBRIDGE-ZINC02873811