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ENAMINE-ZINC07156513

 MMsINC code: MMs01723305
Type: Neutral
Formula: C20H14F2N2O4
SMILES:   FC(F)Oc1ccccc1\C=C\1/CCN2C/1=Nc1c(ccc(c1)C(O)=O)C2=O
InChI:   InChI=1/C20H14F2N2O4/c21-20(22)28-16-4-2-1-3-11(16)9-12-7-8-24-17(12)23-15-10-13(19(26)27)5-6-14(15)18(24)25/h1-6,9-10,20H,7-8H2,(H,26,27)/b12-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.338 g/mol  logS: -4.50318  SlogP: 4.3792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406529  Sterimol/B1: 2.097  Sterimol/B2: 4.03071  Sterimol/B3: 4.92089
  Sterimol/B4: 6.55547  Sterimol/L: 17.4393 
 
 Surface and Volume Properties
  Accessible surface: 596.164  Positive charged surface: 333.428  Negative charged surface: 262.736  Volume: 324.375
  Hydrophobic surface: 363.524  Hydrophilic surface: 232.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01723306
ENAMINE-ZINC07156513