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NCID-ZINC01765672

 MMsINC code: MMs02369550
Type: Neutral
Formula: C4H8ClNO
SMILES:   ClC1OC(CN1)C
InChI:   InChI=1/C4H8ClNO/c1-3-2-6-4(5)7-3/h3-4,6H,2H2,1H3/t3-,4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.19358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.567 g/mol  logS: -0.17794  SlogP: 0.937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197411  Sterimol/B1: 2.56114  Sterimol/B2: 3.22209  Sterimol/B3: 3.28976
  Sterimol/B4: 3.67817  Sterimol/L: 8.92762 
 
 Surface and Volume Properties
  Accessible surface: 284.827  Positive charged surface: 171.796  Negative charged surface: 113.031  Volume: 108.25
  Hydrophobic surface: 142.167  Hydrophilic surface: 142.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.