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NCID-ZINC01765675

 MMsINC code: MMs02369552
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)=4.38947 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: 0.224697  Sterimol/B1: 2.71491  Sterimol/B2: 2.84898  Sterimol/B3: 3.26049
  Sterimol/B4: 3.631  Sterimol/L: 9.08734 
 
 Surface and Volume Properties
  Accessible surface: 286.358  Positive charged surface: 169.489  Negative charged surface: 116.869  Volume: 109.75
  Hydrophobic surface: 143.339  Hydrophilic surface: 143.019
 
 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.