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PUBCHEM-ZINC05132070

 MMsINC code: MMs03207030
Type: Neutral
Formula: C5H5ClO4
SMILES:   Cl\C(=C(/C(O)=O)\C)\C(O)=O
InChI:   InChI=1/C5H5ClO4/c1-2(4(7)8)3(6)5(9)10/h1H3,(H,7,8)(H,9,10)/b3-2+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.3995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.544 g/mol  logS: -0.93582  SlogP: 0.7773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982447  Sterimol/B1: 2.52649  Sterimol/B2: 3.21226  Sterimol/B3: 3.86721
  Sterimol/B4: 5.14668  Sterimol/L: 8.73043 
 
 Surface and Volume Properties
  Accessible surface: 311.232  Positive charged surface: 140.373  Negative charged surface: 170.859  Volume: 126.75
  Hydrophobic surface: 138.093  Hydrophilic surface: 173.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03207031
PUBCHEM-ZINC05132070