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CHEMDIV-ZINC00423650

 MMsINC code: MMs00850514
Type: Neutral
Formula: C17H12ClFN2O3
SMILES:   Clc1cc(NC(=O)c2noc(c2)-c2ccc(OC)cc2)ccc1F
InChI:   InChI=1/C17H12ClFN2O3/c1-23-12-5-2-10(3-6-12)16-9-15(21-24-16)17(22)20-11-4-7-14(19)13(18)8-11/h2-9H,1H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.745 g/mol  logS: -5.62897  SlogP: 4.395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00903457  Sterimol/B1: 2.47184  Sterimol/B2: 3.36214  Sterimol/B3: 3.96366
  Sterimol/B4: 5.3889  Sterimol/L: 19.8123 
 
 Surface and Volume Properties
  Accessible surface: 578.233  Positive charged surface: 291.012  Negative charged surface: 287.222  Volume: 294.625
  Hydrophobic surface: 491.266  Hydrophilic surface: 86.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.