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PUBCHEM-ZINC02384262

MMsINC code: MMs02886354

Type: Neutral
Formula: C4H8ClNO
SMILES:   ClN1CCOCC1
InChI:   InChI=1/C4H8ClNO/c5-6-1-3-7-4-2-6/h1-4H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=21.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.567 g/mol  logS: -0.42017  SlogP: 0.4724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227793  Sterimol/B1: 2.54015  Sterimol/B2: 2.67441  Sterimol/B3: 3.82
  Sterimol/B4: 4.30368  Sterimol/L: 7.15591 
 
 Surface and Volume Properties
  Accessible surface: 273.303  Positive charged surface: 188.394  Negative charged surface: 84.9084  Volume: 110.125
  Hydrophobic surface: 255.615  Hydrophilic surface: 17.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.