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PUBCHEM-ZINC00562386

 MMsINC code: MMs02703943
Type: Neutral
Formula: C13H12ClNO
SMILES:   Clc1ccccc1\N=C\c1cc(oc1C)C
InChI:   InChI=1/C13H12ClNO/c1-9-7-11(10(2)16-9)8-15-13-6-4-3-5-12(13)14/h3-8H,1-2H3/b15-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.698 g/mol  logS: -4.26934  SlogP: 4.30044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318977  Sterimol/B1: 2.89419  Sterimol/B2: 3.10336  Sterimol/B3: 3.40666
  Sterimol/B4: 5.45263  Sterimol/L: 14.6761 
 
 Surface and Volume Properties
  Accessible surface: 458.519  Positive charged surface: 235.238  Negative charged surface: 223.281  Volume: 226.5
  Hydrophobic surface: 433.294  Hydrophilic surface: 25.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.