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PUBCHEM-ZINC05488608

 MMsINC code: MMs03283998
Type: Neutral
Formula: C12H10ClNO2
SMILES:   Clc1nc2c(cc(cc2C)C)c(c1)C(O)=O
InChI:   InChI=1/C12H10ClNO2/c1-6-3-7(2)11-8(4-6)9(12(15)16)5-10(13)14-11/h3-5H,1-2H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.67 g/mol  logS: -3.62276  SlogP: 3.20324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205361  Sterimol/B1: 2.25013  Sterimol/B2: 2.5067  Sterimol/B3: 2.51315
  Sterimol/B4: 8.48134  Sterimol/L: 10.6524 
 
 Surface and Volume Properties
  Accessible surface: 430.276  Positive charged surface: 212.069  Negative charged surface: 212.897  Volume: 211.625
  Hydrophobic surface: 321.457  Hydrophilic surface: 108.819
 
 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


MMs03283999
PUBCHEM-ZINC05488608