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PUBCHEM-ZINC06528486

 MMsINC code: MMs03784271
Type: Neutral
Formula: C15H9ClFNO
SMILES:   Clc1cc(ccc1O)\C=C(\C#N)/c1ccccc1F
InChI:   InChI=1/C15H9ClFNO/c16-13-8-10(5-6-15(13)19)7-11(9-18)12-3-1-2-4-14(12)17/h1-8,19H/b11-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.694 g/mol  logS: -4.68644  SlogP: 4.24888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462756  Sterimol/B1: 2.90885  Sterimol/B2: 3.37806  Sterimol/B3: 3.51155
  Sterimol/B4: 5.74805  Sterimol/L: 14.9038 
 
 Surface and Volume Properties
  Accessible surface: 477.076  Positive charged surface: 211.825  Negative charged surface: 265.251  Volume: 242.625
  Hydrophobic surface: 379.286  Hydrophilic surface: 97.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.