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PUBCHEM-ZINC03617629

 MMsINC code: MMs03023548
Type: Neutral
Formula: C5H9ClO2
SMILES:   ClC(C(OC)=O)(C)C
InChI:   InChI=1/C5H9ClO2/c1-5(2,6)4(7)8-3/h1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.1617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.578 g/mol  logS: -1.41841  SlogP: 1.5967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150147  Sterimol/B1: 2.27313  Sterimol/B2: 2.56881  Sterimol/B3: 4.49417
  Sterimol/B4: 4.85513  Sterimol/L: 9.45395 
 
 Surface and Volume Properties
  Accessible surface: 308.784  Positive charged surface: 190.54  Negative charged surface: 118.244  Volume: 126.375
  Hydrophobic surface: 186.773  Hydrophilic surface: 122.011
 
 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.