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PUBCHEM-ZINC03757113

 MMsINC code: MMs03071670
Type: Neutral
Formula: C13H12ClNO2
SMILES:   Clc1cc2c(nc(cc2C(O)=O)C(C)C)cc1
InChI:   InChI=1/C13H12ClNO2/c1-7(2)12-6-10(13(16)17)9-5-8(14)3-4-11(9)15-12/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)=54.9879 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: 0.0727539  Sterimol/B1: 2.03027  Sterimol/B2: 3.65001  Sterimol/B3: 4.67268
  Sterimol/B4: 6.85979  Sterimol/L: 13.4286 
 
 Surface and Volume Properties
  Accessible surface: 450.896  Positive charged surface: 237.715  Negative charged surface: 207.789  Volume: 225.875
  Hydrophobic surface: 307.1  Hydrophilic surface: 143.796
 
 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


MMs03071671
PUBCHEM-ZINC03757113