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IBS-ZINC04102463

 MMsINC code: MMs01880830
Type: Neutral
Formula: C17H13ClN2O2
SMILES:   Clc1cc(-c2n[nH]cc2C(=O)c2ccc(cc2)C)c(O)cc1
InChI:   InChI=1/C17H13ClN2O2/c1-10-2-4-11(5-3-10)17(22)14-9-19-20-16(14)13-8-12(18)6-7-15(13)21/h2-9,21H,1H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.756 g/mol  logS: -5.13517  SlogP: 3.97512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186156  Sterimol/B1: 2.66549  Sterimol/B2: 5.05794  Sterimol/B3: 5.48758
  Sterimol/B4: 6.33894  Sterimol/L: 12.9808 
 
 Surface and Volume Properties
  Accessible surface: 517.152  Positive charged surface: 265.668  Negative charged surface: 251.484  Volume: 284.5
  Hydrophobic surface: 368.638  Hydrophilic surface: 148.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.