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PUBCHEM-ZINC05196973

 MMsINC code: MMs03223162
Type: Neutral
Formula: C2H4ClNO
SMILES:   ClNC(=O)C
InChI:   InChI=1/C2H4ClNO/c1-2(5)4-3/h1H3,(H,4,5)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.44618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 93.513 g/mol  logS: -0.64767  SlogP: 0.2763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797702  Sterimol/B1: 2.04474  Sterimol/B2: 2.51206  Sterimol/B3: 2.5657
  Sterimol/B4: 3.48919  Sterimol/L: 8.2383 
 
 Surface and Volume Properties
  Accessible surface: 235.738  Positive charged surface: 96.7884  Negative charged surface: 138.95  Volume: 76.875
  Hydrophobic surface: 164.746  Hydrophilic surface: 70.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.