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NCID-ZINC04692157

 MMsINC code: MMs02393775
Type: Neutral
Formula: C6H12Cl2O4
SMILES:   ClCC(O)C(O)C(O)C(O)CCl
InChI:   InChI=1/C6H12Cl2O4/c7-1-3(9)5(11)6(12)4(10)2-8/h3-6,9-12H,1-2H2/t3-,4-,5-,6+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.064 g/mol  logS: -0.31094  SlogP: -1.0924  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.137856  Sterimol/B1: 2.50495  Sterimol/B2: 3.35375  Sterimol/B3: 3.5789
  Sterimol/B4: 3.81804  Sterimol/L: 13.2536 
 
 Surface and Volume Properties
  Accessible surface: 381.684  Positive charged surface: 187.062  Negative charged surface: 194.622  Volume: 176
  Hydrophobic surface: 116.245  Hydrophilic surface: 265.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.