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PUBCHEM-ZINC01433360

 MMsINC code: MMs02805223
Type: Neutral
Formula: C5H9ClO3
SMILES:   ClCC(O)CC(OC)=O
InChI:   InChI=1/C5H9ClO3/c1-9-5(8)2-4(7)3-6/h4,7H,2-3H2,1H3/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.5044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.577 g/mol  logS: -0.44337  SlogP: 0.1492  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0898607  Sterimol/B1: 2.86358  Sterimol/B2: 2.88448  Sterimol/B3: 3.07308
  Sterimol/B4: 3.35248  Sterimol/L: 11.833 
 
 Surface and Volume Properties
  Accessible surface: 333.116  Positive charged surface: 211.789  Negative charged surface: 121.326  Volume: 133.875
  Hydrophobic surface: 183.207  Hydrophilic surface: 149.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.