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PUBCHEM-ZINC00582333

 MMsINC code: MMs02709980
Type: Neutral
Formula: C21H12N2O3
SMILES:   o1c(ccc1\C=C(/C#N)\c1ccc(cc1)C#N)-c1ccccc1C(O)=O
InChI:   InChI=1/C21H12N2O3/c22-12-14-5-7-15(8-6-14)16(13-23)11-17-9-10-20(26-17)18-3-1-2-4-19(18)21(24)25/h1-11H,(H,24,25)/b16-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.338 g/mol  logS: -6.4862  SlogP: 4.58067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714006  Sterimol/B1: 2.75775  Sterimol/B2: 4.48724  Sterimol/B3: 4.59071
  Sterimol/B4: 5.15906  Sterimol/L: 18.8648 
 
 Surface and Volume Properties
  Accessible surface: 587.976  Positive charged surface: 306.039  Negative charged surface: 281.937  Volume: 321
  Hydrophobic surface: 398.849  Hydrophilic surface: 189.127
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02709981
PUBCHEM-ZINC00582333