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CHEMBRIDGE-ZINC02878078

 MMsINC code: MMs00732588
Type: Ionized
Formula: C23H15FNO3-
SMILES:   Fc1cc(ccc1)/C(=C\c1ccc(OCc2ccc(cc2)C(=O)[O-])cc1)/C#N
InChI:   InChI=1/C23H16FNO3/c24-21-3-1-2-19(13-21)20(14-25)12-16-6-10-22(11-7-16)28-15-17-4-8-18(9-5-17)23(26)27/h1-13H,15H2,(H,26,27)/p-1/b20-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.375 g/mol  logS: -6.36223  SlogP: 4.09878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327619  Sterimol/B1: 3.10944  Sterimol/B2: 3.2822  Sterimol/B3: 4.52667
  Sterimol/B4: 4.96392  Sterimol/L: 22.0358 
 
 Surface and Volume Properties
  Accessible surface: 664.812  Positive charged surface: 314.831  Negative charged surface: 349.982  Volume: 352.625
  Hydrophobic surface: 506.581  Hydrophilic surface: 158.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs00732587
CHEMBRIDGE-ZINC02878078