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PUBCHEM-ZINC04019194

 MMsINC code: MMs03087434
Type: Neutral
Formula: C14H12ClNO3
SMILES:   Clc1ccc(Nc2ccc(OC)cc2C(O)=O)cc1
InChI:   InChI=1/C14H12ClNO3/c1-19-11-6-7-13(12(8-11)14(17)18)16-10-4-2-9(15)3-5-10/h2-8,16H,1H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.707 g/mol  logS: -3.75927  SlogP: 3.7904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131631  Sterimol/B1: 2.6402  Sterimol/B2: 3.68992  Sterimol/B3: 4.19269
  Sterimol/B4: 6.2738  Sterimol/L: 15.0195 
 
 Surface and Volume Properties
  Accessible surface: 483.821  Positive charged surface: 278.398  Negative charged surface: 205.422  Volume: 249.125
  Hydrophobic surface: 378.213  Hydrophilic surface: 105.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03087435
PUBCHEM-ZINC04019194