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IBS-ZINC00489377

MMsINC code: MMs01737820

Type: Neutral
Formula: C11H9ClO2
SMILES:   ClCC1=CC(Oc2c1cc(cc2)C)=O
InChI:   InChI=1/C11H9ClO2/c1-7-2-3-10-9(4-7)8(6-12)5-11(13)14-10/h2-5H,6H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=55.8122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.644 g/mol  logS: -4.01979  SlogP: 2.53622  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0230077  Sterimol/B1: 2.37667  Sterimol/B2: 2.51225  Sterimol/B3: 3.50433
  Sterimol/B4: 5.5951  Sterimol/L: 11.2185 
 
 Surface and Volume Properties
  Accessible surface: 386.539  Positive charged surface: 183.278  Negative charged surface: 203.261  Volume: 187
  Hydrophobic surface: 249.32  Hydrophilic surface: 137.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.