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NCID-ZINC01669321

 MMsINC code: MMs02305446
Type: Neutral
Formula: C7H7ClO2
SMILES:   ClCC(=O)c1oc(cc1)C
InChI:   InChI=1/C7H7ClO2/c1-5-2-3-7(10-5)6(9)4-8/h2-3H,4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.9011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.584 g/mol  logS: -2.52003  SlogP: 2.00952  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0327833  Sterimol/B1: 2.37558  Sterimol/B2: 2.4205  Sterimol/B3: 2.51204
  Sterimol/B4: 5.14862  Sterimol/L: 11.569 
 
 Surface and Volume Properties
  Accessible surface: 338.815  Positive charged surface: 162.336  Negative charged surface: 176.479  Volume: 140.75
  Hydrophobic surface: 226.536  Hydrophilic surface: 112.279
 
 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.