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ENAMINE-ZINC06049210

 MMsINC code: MMs01650991
Type: Neutral
Formula: C20H14F2N2O4
SMILES:   FC(F)Oc1ccc(cc1)\C=C\1/CCN2C/1=Nc1c(ccc(c1)C(O)=O)C2=O
InChI:   InChI=1/C20H14F2N2O4/c21-20(22)28-14-4-1-11(2-5-14)9-12-7-8-24-17(12)23-16-10-13(19(26)27)3-6-15(16)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)=85.4596 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: 0.0171648  Sterimol/B1: 2.21315  Sterimol/B2: 3.92898  Sterimol/B3: 4.43831
  Sterimol/B4: 5.77391  Sterimol/L: 19.6707 
 
 Surface and Volume Properties
  Accessible surface: 600.816  Positive charged surface: 328.512  Negative charged surface: 272.304  Volume: 326.875
  Hydrophobic surface: 364.261  Hydrophilic surface: 236.555
 
 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


MMs01650992
ENAMINE-ZINC06049210