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PUBCHEM-ZINC05133121

 MMsINC code: MMs03208049
Type: Neutral
Formula: C6H3ClO2
SMILES:   ClC1=CC(=O)C(=O)C=C1
InChI:   InChI=1/C6H3ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.541 g/mol  logS: -2.24455  SlogP: 0.926  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0404727  Sterimol/B1: 2.24816  Sterimol/B2: 2.43642  Sterimol/B3: 2.52487
  Sterimol/B4: 5.33832  Sterimol/L: 9.42278 
 
 Surface and Volume Properties
  Accessible surface: 285.207  Positive charged surface: 89.1888  Negative charged surface: 196.018  Volume: 115.125
  Hydrophobic surface: 186.147  Hydrophilic surface: 99.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.