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PUBCHEM-ZINC05968125

 MMsINC code: MMs03467774
Type: Neutral
Formula: C21H15NO3
SMILES:   o1c(ccc1\C=C(\C#N)/c1ccc(cc1)C)-c1cc(ccc1)C(O)=O
InChI:   InChI=1/C21H15NO3/c1-14-5-7-15(8-6-14)18(13-22)12-19-9-10-20(25-19)16-3-2-4-17(11-16)21(23)24/h2-12H,1H3,(H,23,24)/b18-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.355 g/mol  logS: -6.60919  SlogP: 5.0174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236074  Sterimol/B1: 3.31958  Sterimol/B2: 3.40348  Sterimol/B3: 4.7907
  Sterimol/B4: 6.25875  Sterimol/L: 17.9196 
 
 Surface and Volume Properties
  Accessible surface: 594.891  Positive charged surface: 317.423  Negative charged surface: 277.468  Volume: 319.5
  Hydrophobic surface: 454.054  Hydrophilic surface: 140.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03467775
PUBCHEM-ZINC05968125