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PUBCHEM-ZINC05131881

 MMsINC code: MMs03206792
Type: Neutral
Formula: C7H12O5
SMILES:   O1C2C1C(O)C(O)C(O)C2CO
InChI:   InChI=1/C7H12O5/c8-1-2-3(9)4(10)5(11)7-6(2)12-7/h2-11H,1H2/t2-,3-,4+,5-,6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=53.8536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.168 g/mol  logS: 0.70297  SlogP: -2.5414  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118311  Sterimol/B1: 2.70012  Sterimol/B2: 3.20825  Sterimol/B3: 3.78672
  Sterimol/B4: 4.45587  Sterimol/L: 10.3949 
 
 Surface and Volume Properties
  Accessible surface: 337.169  Positive charged surface: 241.344  Negative charged surface: 95.8253  Volume: 150.375
  Hydrophobic surface: 155.195  Hydrophilic surface: 181.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.