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PUBCHEM-ZINC03148710

 MMsINC code: MMs03001486
Type: Neutral
Formula: C19H14FNO2
SMILES:   Fc1cc(ccc1)C=1OC(=O)/C(/N=1)=C\C(=C\c1ccccc1)\C
InChI:   InChI=1/C19H14FNO2/c1-13(10-14-6-3-2-4-7-14)11-17-19(22)23-18(21-17)15-8-5-9-16(20)12-15/h2-12H,1H3/b13-10-,17-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.324 g/mol  logS: -6.50166  SlogP: 4.1165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650926  Sterimol/B1: 1.969  Sterimol/B2: 3.18467  Sterimol/B3: 3.89439
  Sterimol/B4: 8.83154  Sterimol/L: 15.7761 
 
 Surface and Volume Properties
  Accessible surface: 546.914  Positive charged surface: 288.984  Negative charged surface: 257.93  Volume: 289.75
  Hydrophobic surface: 485.773  Hydrophilic surface: 61.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.