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NCID-ZINC01562125

 MMsINC code: MMs02224155
Type: Neutral
Formula: C6H12O4
SMILES:   OC(C(O)CC=O)C(O)C
InChI:   InChI=1/C6H12O4/c1-4(8)6(10)5(9)2-3-7/h3-6,8-10H,2H2,1H3/t4-,5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.158 g/mol  logS: 0.7754  SlogP: -1.322  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.156594  Sterimol/B1: 2.75733  Sterimol/B2: 3.15679  Sterimol/B3: 3.55969
  Sterimol/B4: 3.8596  Sterimol/L: 11.1357 
 
 Surface and Volume Properties
  Accessible surface: 333.61  Positive charged surface: 225.03  Negative charged surface: 108.58  Volume: 140.625
  Hydrophobic surface: 142.016  Hydrophilic surface: 191.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.