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PUBCHEM-ZINC06036930

 MMsINC code: MMs03506891
Type: Neutral
Formula: C6H12O5
SMILES:   OC(C(O)C(O)C)C(O)C=O
InChI:   InChI=1/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5+,6+/m1/s1

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Potential Energy
Epot(MMFF94)=54.7024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.157 g/mol  logS: 0.85986  SlogP: -2.3512  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.145238  Sterimol/B1: 2.91915  Sterimol/B2: 3.17857  Sterimol/B3: 3.24914
  Sterimol/B4: 3.92974  Sterimol/L: 11.2258 
 
 Surface and Volume Properties
  Accessible surface: 334.771  Positive charged surface: 230.739  Negative charged surface: 104.032  Volume: 147.125
  Hydrophobic surface: 122.575  Hydrophilic surface: 212.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.