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PUBCHEM-ZINC06293189

 MMsINC code: MMs03660675
Type: Neutral
Formula: C3H4ClNO2
SMILES:   ClN1CCOC1=O
InChI:   InChI=1/C3H4ClNO2/c4-5-1-2-7-3(5)6/h1-2H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.00519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.523 g/mol  logS: -0.75998  SlogP: 0.5924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15304  Sterimol/B1: 2.38095  Sterimol/B2: 2.38154  Sterimol/B3: 2.52838
  Sterimol/B4: 4.25433  Sterimol/L: 7.78431 
 
 Surface and Volume Properties
  Accessible surface: 255.835  Positive charged surface: 134.622  Negative charged surface: 121.213  Volume: 93.5
  Hydrophobic surface: 182.612  Hydrophilic surface: 73.223
 
 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.