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NCID-ZINC01706804

 MMsINC code: MMs02335248
Type: Neutral
Formula: C6H12O5
SMILES:   OC(C(O)CC=O)C(O)CO
InChI:   InChI=1/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5+,6+/m0/s1

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Potential Energy
Epot(MMFF94)=53.0423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.157 g/mol  logS: 1.30515  SlogP: -2.3496  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.128035  Sterimol/B1: 2.63051  Sterimol/B2: 2.78217  Sterimol/B3: 3.41656
  Sterimol/B4: 3.54654  Sterimol/L: 12.1226 
 
 Surface and Volume Properties
  Accessible surface: 339.876  Positive charged surface: 233.617  Negative charged surface: 106.258  Volume: 146.75
  Hydrophobic surface: 137.733  Hydrophilic surface: 202.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.