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ACROSORGANICS-ZINC02242606

 MMsINC code: MMs00013210
Type: Neutral
Formula: C4H5ClO
SMILES:   ClC(=O)\C=C\C
InChI:   InChI=1/C4H5ClO/c1-2-3-4(5)6/h2-3H,1H3/b3-2+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.2572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.536 g/mol  logS: -1.56976  SlogP: 1.5934  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0415065  Sterimol/B1: 2.37485  Sterimol/B2: 2.37564  Sterimol/B3: 2.83649
  Sterimol/B4: 3.22871  Sterimol/L: 9.41912 
 
 Surface and Volume Properties
  Accessible surface: 266.493  Positive charged surface: 105.734  Negative charged surface: 160.759  Volume: 95.625
  Hydrophobic surface: 130.227  Hydrophilic surface: 136.266
 
 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.