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ASINEX-ZINC00101728

 MMsINC code: MMs00075084
Type: Neutral
Formula: C11H7ClFNO2
SMILES:   Clc1cc(NC(=O)c2occc2)ccc1F
InChI:   InChI=1/C11H7ClFNO2/c12-8-6-7(3-4-9(8)13)14-11(15)10-2-1-5-16-10/h1-6H,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.5379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.633 g/mol  logS: -4.13571  SlogP: 3.3244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166295  Sterimol/B1: 2.41167  Sterimol/B2: 2.77671  Sterimol/B3: 4.17392
  Sterimol/B4: 4.51111  Sterimol/L: 13.9192 
 
 Surface and Volume Properties
  Accessible surface: 420.548  Positive charged surface: 171.825  Negative charged surface: 248.723  Volume: 197.75
  Hydrophobic surface: 366.591  Hydrophilic surface: 53.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.