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NCID-ZINC05249306

MMsINC code: MMs02450476

Type: Neutral
Formula: C4H6ClNO
SMILES:   ClN1CCCC1=O
InChI:   InChI=1/C4H6ClNO/c5-6-3-1-2-4(6)7/h1-3H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=8.07531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.551 g/mol  logS: -0.76685  SlogP: 0.7626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225502  Sterimol/B1: 2.54193  Sterimol/B2: 2.64624  Sterimol/B3: 2.85779
  Sterimol/B4: 4.80605  Sterimol/L: 8.18544 
 
 Surface and Volume Properties
  Accessible surface: 271.328  Positive charged surface: 143.151  Negative charged surface: 128.177  Volume: 102
  Hydrophobic surface: 223.27  Hydrophilic surface: 48.058
 
 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.