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PUBCHEM-ZINC02886195

 MMsINC code: MMs02954077
Type: Neutral
Formula: C20H14N2O4
SMILES:   OC(=O)c1ccc(cc1)/C(=C/c1c2c(n(c1)CC(O)=O)cccc2)/C#N
InChI:   InChI=1/C20H14N2O4/c21-10-15(13-5-7-14(8-6-13)20(25)26)9-16-11-22(12-19(23)24)18-4-2-1-3-17(16)18/h1-9,11H,12H2,(H,23,24)(H,25,26)/b15-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.342 g/mol  logS: -4.16827  SlogP: 3.75468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397489  Sterimol/B1: 2.56062  Sterimol/B2: 3.02211  Sterimol/B3: 3.62281
  Sterimol/B4: 8.28196  Sterimol/L: 17.0359 
 
 Surface and Volume Properties
  Accessible surface: 591.057  Positive charged surface: 305.372  Negative charged surface: 280.619  Volume: 319.125
  Hydrophobic surface: 344.739  Hydrophilic surface: 246.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02954078
PUBCHEM-ZINC02886195