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NCID-ZINC01863699

 MMsINC code: MMs02374608
Type: Neutral
Formula: C19H14F2O4
SMILES:   Fc1cc(ccc1O)\C=C\C(=O)\C=C(/O)\C=C\c1cc(F)c(O)cc1
InChI:   InChI=1/C19H14F2O4/c20-16-9-12(3-7-18(16)24)1-5-14(22)11-15(23)6-2-13-4-8-19(25)17(21)10-13/h1-11,22,24-25H/b5-1+,6-2+,14-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.313 g/mol  logS: -4.51529  SlogP: 4.1136  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00244786  Sterimol/B1: 2.097  Sterimol/B2: 2.5578  Sterimol/B3: 3.19047
  Sterimol/B4: 5.6121  Sterimol/L: 20.5314 
 
 Surface and Volume Properties
  Accessible surface: 592.307  Positive charged surface: 286.451  Negative charged surface: 305.856  Volume: 305.125
  Hydrophobic surface: 435.45  Hydrophilic surface: 156.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.