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PUBCHEM-ZINC05141153

 MMsINC code: MMs03212809
Type: Neutral
Formula: C13H11Cl2NO2
SMILES:   Clc1cc(Cl)ccc1Oc1cc(OC)c(N)cc1
InChI:   InChI=1/C13H11Cl2NO2/c1-17-13-7-9(3-4-11(13)16)18-12-5-2-8(14)6-10(12)15/h2-7H,16H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.142 g/mol  logS: -4.40743  SlogP: 4.3765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109917  Sterimol/B1: 1.969  Sterimol/B2: 3.28592  Sterimol/B3: 5.05957
  Sterimol/B4: 6.84213  Sterimol/L: 13.6306 
 
 Surface and Volume Properties
  Accessible surface: 489.595  Positive charged surface: 258.167  Negative charged surface: 231.428  Volume: 243.375
  Hydrophobic surface: 424.989  Hydrophilic surface: 64.606
 
 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.