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PUBCHEM-ZINC06521515

 MMsINC code: MMs03779884
Type: Neutral
Formula: C12H10ClNO2
SMILES:   Clc1ccccc1-c1cc([nH]c1C(O)=O)C
InChI:   InChI=1/C12H10ClNO2/c1-7-6-9(11(14-7)12(15)16)8-4-2-3-5-10(8)13/h2-6,14H,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.67 g/mol  logS: -3.42448  SlogP: 3.34172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110607  Sterimol/B1: 2.52148  Sterimol/B2: 3.44757  Sterimol/B3: 3.96814
  Sterimol/B4: 6.88242  Sterimol/L: 12.5211 
 
 Surface and Volume Properties
  Accessible surface: 427.478  Positive charged surface: 226.999  Negative charged surface: 200.479  Volume: 210.75
  Hydrophobic surface: 317.393  Hydrophilic surface: 110.085
 
 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


MMs03779885
PUBCHEM-ZINC06521515