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NCID-ZINC01690474

 MMsINC code: MMs02322761
Type: Neutral
Formula: C5H11Cl3NO2P
SMILES:   ClCCN(P(O)(=O)CCl)CCCl
InChI:   InChI=1/C5H11Cl3NO2P/c6-1-3-9(4-2-7)12(10,11)5-8/h1-5H2,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.1664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.481 g/mol  logS: -0.78585  SlogP: 1.0775  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.20484  Sterimol/B1: 3.07291  Sterimol/B2: 3.54747  Sterimol/B3: 4.65552
  Sterimol/B4: 5.28362  Sterimol/L: 12.0843 
 
 Surface and Volume Properties
  Accessible surface: 420.225  Positive charged surface: 160.946  Negative charged surface: 259.279  Volume: 195.25
  Hydrophobic surface: 137.876  Hydrophilic surface: 282.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.