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KEYORGANICS-ZINC03883479

 MMsINC code: MMs02114075
Type: Neutral
Formula: C11H9ClO
SMILES:   ClC=1c2c(CCC=1C=O)cccc2
InChI:   InChI=1/C11H9ClO/c12-11-9(7-13)6-5-8-3-1-2-4-10(8)11/h1-4,7H,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.645 g/mol  logS: -3.11647  SlogP: 2.78157  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0411308  Sterimol/B1: 2.91915  Sterimol/B2: 2.93868  Sterimol/B3: 3.77159
  Sterimol/B4: 5.2523  Sterimol/L: 11.4792 
 
 Surface and Volume Properties
  Accessible surface: 368.103  Positive charged surface: 190.387  Negative charged surface: 177.716  Volume: 177.875
  Hydrophobic surface: 306.91  Hydrophilic surface: 61.193
 
 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.