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CHEMBRIDGE-ZINC00288024

 MMsINC code: MMs00601633
Type: Neutral
Formula: C16H9ClFNO2
SMILES:   Clc1ccccc1\C=C\1/N=C(OC/1=O)c1ccc(F)cc1
InChI:   InChI=1/C16H9ClFNO2/c17-13-4-2-1-3-11(13)9-14-16(20)21-15(19-14)10-5-7-12(18)8-6-10/h1-9H/b14-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.704 g/mol  logS: -6.08628  SlogP: 3.8236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00373677  Sterimol/B1: 2.17888  Sterimol/B2: 2.48412  Sterimol/B3: 2.70624
  Sterimol/B4: 7.8454  Sterimol/L: 14.7714 
 
 Surface and Volume Properties
  Accessible surface: 499.591  Positive charged surface: 207.775  Negative charged surface: 291.816  Volume: 260
  Hydrophobic surface: 421.169  Hydrophilic surface: 78.422
 
 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.