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NCID-ZINC01735005

 MMsINC code: MMs02357164
Type: Neutral
Formula: C6H12O5
SMILES:   O(C(C(O)C(O)C=O)CO)C
InChI:   InChI=1/C6H12O5/c1-11-5(3-8)6(10)4(9)2-7/h2,4-6,8-10H,3H2,1H3/t4-,5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=51.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.157 g/mol  logS: 0.84189  SlogP: -2.0856  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.207937  Sterimol/B1: 2.15478  Sterimol/B2: 2.82017  Sterimol/B3: 3.18031
  Sterimol/B4: 5.89786  Sterimol/L: 10.0879 
 
 Surface and Volume Properties
  Accessible surface: 344.101  Positive charged surface: 261.754  Negative charged surface: 82.347  Volume: 149.875
  Hydrophobic surface: 170.307  Hydrophilic surface: 173.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.