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NCID-ZINC01716759

 MMsINC code: MMs02342326
Type: Neutral
Formula: C6H10O4
SMILES:   O(C(=O)CC(OC)=O)CC
InChI:   InChI=1/C6H10O4/c1-3-10-6(8)4-5(7)9-2/h3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.142 g/mol  logS: -0.61601  SlogP: 0.1126  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0305742  Sterimol/B1: 2.37509  Sterimol/B2: 2.3753  Sterimol/B3: 2.76845
  Sterimol/B4: 3.22211  Sterimol/L: 13.1815 
 
 Surface and Volume Properties
  Accessible surface: 350.872  Positive charged surface: 264.838  Negative charged surface: 86.0337  Volume: 137.25
  Hydrophobic surface: 246.557  Hydrophilic surface: 104.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.