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PUBCHEM-ZINC03756683

 MMsINC code: MMs03071340
Type: Neutral
Formula: C13H12ClNO2
SMILES:   Clc1c2nc(cc(c2ccc1)C(O)=O)C(C)C
InChI:   InChI=1/C13H12ClNO2/c1-7(2)11-6-9(13(16)17)8-4-3-5-10(14)12(8)15-11/h3-7H,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.697 g/mol  logS: -3.39404  SlogP: 3.7098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753992  Sterimol/B1: 2.03449  Sterimol/B2: 4.67874  Sterimol/B3: 4.79849
  Sterimol/B4: 6.88857  Sterimol/L: 12.2287 
 
 Surface and Volume Properties
  Accessible surface: 449.778  Positive charged surface: 237.879  Negative charged surface: 206.254  Volume: 226.25
  Hydrophobic surface: 307.623  Hydrophilic surface: 142.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03071341
PUBCHEM-ZINC03756683