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MICROSOURCE-ZINC03873368

 MMsINC code: MMs02188214
Type: Tautomer
Formula: C7H10O4
SMILES:   OC(=O)CC/C(/O)=C/C(=O)C
InChI:   InChI=1/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h4,9H,2-3H2,1H3,(H,10,11)/b6-4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.1124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.153 g/mol  logS: 0.13117  SlogP: 0.8821  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0721711  Sterimol/B1: 2.49038  Sterimol/B2: 2.56199  Sterimol/B3: 3.04221
  Sterimol/B4: 4.69543  Sterimol/L: 12.2943 
 
 Surface and Volume Properties
  Accessible surface: 352.645  Positive charged surface: 212.117  Negative charged surface: 140.529  Volume: 146.125
  Hydrophobic surface: 179.893  Hydrophilic surface: 172.752
 
 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:


MMs02188212
MICROSOURCE-ZINC03873368