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PUBCHEM-ZINC06443022

 MMsINC code: MMs03733138
Type: Neutral
Formula: C4H8ClNO
SMILES:   ClCC(C(=O)N)C
InChI:   InChI=1/C4H8ClNO/c1-3(2-5)4(6)7/h3H,2H2,1H3,(H2,6,7)/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.524143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.567 g/mol  logS: -0.71807  SlogP: 0.3466  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.179938  Sterimol/B1: 2.07032  Sterimol/B2: 2.56725  Sterimol/B3: 3.23868
  Sterimol/B4: 4.89916  Sterimol/L: 9.32097 
 
 Surface and Volume Properties
  Accessible surface: 277.401  Positive charged surface: 153.869  Negative charged surface: 123.532  Volume: 110.375
  Hydrophobic surface: 94.6925  Hydrophilic surface: 182.7085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.