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ENAMINE-ZINC03319052

 MMsINC code: MMs01368996
Type: Neutral
Formula: C7H12ClNO2
SMILES:   ClC(C(=O)N1CCOCC1)C
InChI:   InChI=1/C7H12ClNO2/c1-6(8)7(10)9-2-4-11-5-3-9/h6H,2-5H2,1H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.631 g/mol  logS: -1.04109  SlogP: 0.8924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137272  Sterimol/B1: 2.96009  Sterimol/B2: 3.56402  Sterimol/B3: 4.15144
  Sterimol/B4: 4.39068  Sterimol/L: 10.5439 
 
 Surface and Volume Properties
  Accessible surface: 351.831  Positive charged surface: 236.213  Negative charged surface: 115.618  Volume: 162.875
  Hydrophobic surface: 232.162  Hydrophilic surface: 119.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.