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PUBCHEM-ZINC05123768

 MMsINC code: MMs03205474
Type: Neutral
Formula: C20H15FN2O6
SMILES:   Fc1ccccc1N1C(=O)\C(=C\c2ccc(OC(C(O)=O)C)cc2)\C(=O)NC1=O
InChI:   InChI=1/C20H15FN2O6/c1-11(19(26)27)29-13-8-6-12(7-9-13)10-14-17(24)22-20(28)23(18(14)25)16-5-3-2-4-15(16)21/h2-11H,1H3,(H,26,27)(H,22,24,28)/b14-10+/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.346 g/mol  logS: -5.19738  SlogP: 2.344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414444  Sterimol/B1: 2.48397  Sterimol/B2: 3.02815  Sterimol/B3: 4.27418
  Sterimol/B4: 5.44561  Sterimol/L: 20.2265 
 
 Surface and Volume Properties
  Accessible surface: 621.782  Positive charged surface: 328.658  Negative charged surface: 293.125  Volume: 339.375
  Hydrophobic surface: 384.528  Hydrophilic surface: 237.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03205475
PUBCHEM-ZINC05123768