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NCID-ZINC01557704

 MMsINC code: MMs02220825
Type: Tautomer
Formula: C8H12O4
SMILES:   OC(=O)CCC/C(/O)=C\C(=O)C
InChI:   InChI=1/C8H12O4/c1-6(9)5-7(10)3-2-4-8(11)12/h5,10H,2-4H2,1H3,(H,11,12)/b7-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.0513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.18 g/mol  logS: -0.0706  SlogP: 1.2722  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0932526  Sterimol/B1: 2.25035  Sterimol/B2: 2.94419  Sterimol/B3: 3.30961
  Sterimol/B4: 6.24853  Sterimol/L: 11.9768 
 
 Surface and Volume Properties
  Accessible surface: 371.155  Positive charged surface: 230.781  Negative charged surface: 140.373  Volume: 161.75
  Hydrophobic surface: 209.926  Hydrophilic surface: 161.229
 
 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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Parent related molecule:


MMs02220821
NCID-ZINC01557704