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PUBCHEM-ZINC05113623

MMsINC code: MMs03201828

Type: Neutral
Formula: C2H6ClNO
SMILES:   ClNCCO
InChI:   InChI=1/C2H6ClNO/c3-4-1-2-5/h4-5H,1-2H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=9.00105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 95.529 g/mol  logS: 0.14943  SlogP: -0.2779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198345  Sterimol/B1: 2.18741  Sterimol/B2: 2.47813  Sterimol/B3: 2.79934
  Sterimol/B4: 3.2449  Sterimol/L: 8.71754 
 
 Surface and Volume Properties
  Accessible surface: 249.384  Positive charged surface: 146.334  Negative charged surface: 103.05  Volume: 83
  Hydrophobic surface: 169.485  Hydrophilic surface: 79.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.