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NCID-ZINC05339573

 MMsINC code: MMs02452544
Type: Neutral
Formula: C6H10O5
SMILES:   O1C(C(O)C(O)C)C(O)C1=O
InChI:   InChI=1/C6H10O5/c1-2(7)3(8)5-4(9)6(10)11-5/h2-5,7-9H,1H3/t2-,3+,4-,5+/m0/s1

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Potential Energy
Epot(MMFF94)=47.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.141 g/mol  logS: 0.13286  SlogP: -1.9856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151548  Sterimol/B1: 2.39393  Sterimol/B2: 2.78284  Sterimol/B3: 3.56396
  Sterimol/B4: 3.65751  Sterimol/L: 10.7448 
 
 Surface and Volume Properties
  Accessible surface: 334.755  Positive charged surface: 187.565  Negative charged surface: 112.29  Volume: 139.125
  Hydrophobic surface: 113.834  Hydrophilic surface: 220.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.