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ACROSORGANICS-ZINC01712064

 MMsINC code: MMs00011535
Type: Neutral
Formula: C3H7ClO
SMILES:   ClC(CO)C
InChI:   InChI=1/C3H7ClO/c1-3(4)2-5/h3,5H,2H2,1H3/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.0056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 94.541 g/mol  logS: -0.48049  SlogP: 1.0259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.311158  Sterimol/B1: 2.14308  Sterimol/B2: 2.78567  Sterimol/B3: 3.54486
  Sterimol/B4: 4.15022  Sterimol/L: 7.44904 
 
 Surface and Volume Properties
  Accessible surface: 248.862  Positive charged surface: 152.797  Negative charged surface: 96.0648  Volume: 87
  Hydrophobic surface: 118.851  Hydrophilic surface: 130.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.