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PUBCHEM-ZINC06505394

 MMsINC code: MMs03774504
Type: Neutral
Formula: C7H5ClN2O3
SMILES:   ClN=Nc1cc(O)c(cc1)C(O)=O
InChI:   InChI=1/C7H5ClN2O3/c8-10-9-4-1-2-5(7(12)13)6(11)3-4/h1-3,11H,(H,12,13)/b10-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.581 g/mol  logS: -1.93847  SlogP: 2.3279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00517706  Sterimol/B1: 2.097  Sterimol/B2: 2.25407  Sterimol/B3: 2.63996
  Sterimol/B4: 5.10422  Sterimol/L: 12.8586 
 
 Surface and Volume Properties
  Accessible surface: 363.506  Positive charged surface: 235.172  Negative charged surface: 128.334  Volume: 156.25
  Hydrophobic surface: 231.074  Hydrophilic surface: 132.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03774505
PUBCHEM-ZINC06505394