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PUBCHEM-ZINC02173471

 MMsINC code: MMs02881102
Type: Neutral
Formula: C7H7ClO3
SMILES:   ClCC(OCc1occc1)=O
InChI:   InChI=1/C7H7ClO3/c8-4-7(9)11-5-6-2-1-3-10-6/h1-3H,4-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.6868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.583 g/mol  logS: -2.28346  SlogP: 1.828  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.098628  Sterimol/B1: 2.41657  Sterimol/B2: 3.07755  Sterimol/B3: 3.35902
  Sterimol/B4: 3.78562  Sterimol/L: 12.6905 
 
 Surface and Volume Properties
  Accessible surface: 361.974  Positive charged surface: 167.426  Negative charged surface: 194.548  Volume: 150.75
  Hydrophobic surface: 231.877  Hydrophilic surface: 130.097
 
 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.