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PUBCHEM-ZINC00571050

 MMsINC code: MMs02706699
Type: Neutral
Formula: C15H14ClNO3
SMILES:   Clc1cc(\N=C\c2cc(OC)c(O)cc2)ccc1OC
InChI:   InChI=1/C15H14ClNO3/c1-19-14-6-4-11(8-12(14)16)17-9-10-3-5-13(18)15(7-10)20-2/h3-9,18H,1-2H3/b17-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.734 g/mol  logS: -3.78272  SlogP: 3.8134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271137  Sterimol/B1: 2.52633  Sterimol/B2: 4.23357  Sterimol/B3: 4.68816
  Sterimol/B4: 4.75317  Sterimol/L: 16.7101 
 
 Surface and Volume Properties
  Accessible surface: 543.135  Positive charged surface: 351.497  Negative charged surface: 191.638  Volume: 266.5
  Hydrophobic surface: 462.176  Hydrophilic surface: 80.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.