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CHEMBLOCK-ZINC04343275

 MMsINC code: MMs00547932
Type: Neutral
Formula: C13H19ClOS
SMILES:   ClCCCCCCCCC(=O)c1sccc1
InChI:   InChI=1/C13H19ClOS/c14-10-6-4-2-1-3-5-8-12(15)13-9-7-11-16-13/h7,9,11H,1-6,8,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.813 g/mol  logS: -4.29463  SlogP: 4.9003  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0173491  Sterimol/B1: 2.37444  Sterimol/B2: 2.37655  Sterimol/B3: 3.53238
  Sterimol/B4: 3.85033  Sterimol/L: 19.5133 
 
 Surface and Volume Properties
  Accessible surface: 529.768  Positive charged surface: 302.219  Negative charged surface: 227.55  Volume: 258.75
  Hydrophobic surface: 425.925  Hydrophilic surface: 103.843
 
 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.