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PUBCHEM-ZINC04764167

 MMsINC code: MMs03168083
Type: Ionized
Formula: C8H12O5-2
SMILES:   OC(C(CCCC)C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C8H14O5/c1-2-3-4-5(7(10)11)6(9)8(12)13/h5-6,9H,2-4H2,1H3,(H,10,11)(H,12,13)/p-2/t5-,6+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.179 g/mol  logS: -1.52993  SlogP: -2.3465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107238  Sterimol/B1: 3.17958  Sterimol/B2: 3.51833  Sterimol/B3: 3.77054
  Sterimol/B4: 4.13471  Sterimol/L: 12.7013 
 
 Surface and Volume Properties
  Accessible surface: 378.705  Positive charged surface: 206.124  Negative charged surface: 172.581  Volume: 171
  Hydrophobic surface: 176.429  Hydrophilic surface: 202.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 0
  Chiral centers: 2
 
 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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MMs03168082
PUBCHEM-ZINC04764167