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CHEMBLOCK-ZINC01842659

 MMsINC code: MMs00528930
Type: Neutral
Formula: C14H12ClNO2
SMILES:   Clc1ccc(Nc2ccccc2C(O)=O)cc1C
InChI:   InChI=1/C14H12ClNO2/c1-9-8-10(6-7-12(9)15)16-13-5-3-2-4-11(13)14(17)18/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)=80.2131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.708 g/mol  logS: -3.86936  SlogP: 4.09022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141614  Sterimol/B1: 2.76568  Sterimol/B2: 3.88926  Sterimol/B3: 4.82074
  Sterimol/B4: 5.46006  Sterimol/L: 13.3758 
 
 Surface and Volume Properties
  Accessible surface: 464.265  Positive charged surface: 244.793  Negative charged surface: 219.472  Volume: 238.375
  Hydrophobic surface: 368.952  Hydrophilic surface: 95.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs00528931
CHEMBLOCK-ZINC01842659