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PUBCHEM-ZINC03074796

 MMsINC code: MMs02989836
Type: Ionized
Formula: C5H4Cl2O4-2
SMILES:   ClC(Cl)(CC(=O)[O-])CC(=O)[O-]
InChI:   InChI=1/C5H6Cl2O4/c6-5(7,1-3(8)9)2-4(10)11/h1-2H2,(H,8,9)(H,10,11)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.24507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.989 g/mol  logS: -1.45348  SlogP: -1.1398  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116369  Sterimol/B1: 2.14888  Sterimol/B2: 3.52178  Sterimol/B3: 3.52217
  Sterimol/B4: 3.97155  Sterimol/L: 10.7417 
 
 Surface and Volume Properties
  Accessible surface: 324.22  Positive charged surface: 95.4711  Negative charged surface: 228.749  Volume: 140.375
  Hydrophobic surface: 55.3828  Hydrophilic surface: 268.8372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs02989835
PUBCHEM-ZINC03074796