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NCID-ZINC01532649

 MMsINC code: MMs02218881
Type: Neutral
Formula: C6H6O6
SMILES:   O1C(C(O)CO)C(=O)C(=O)C1=O
InChI:   InChI=1/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=52.0278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.108 g/mol  logS: -0.40517  SlogP: -2.5968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103841  Sterimol/B1: 2.90479  Sterimol/B2: 3.00866  Sterimol/B3: 3.5683
  Sterimol/B4: 4.48758  Sterimol/L: 10.6211 
 
 Surface and Volume Properties
  Accessible surface: 322.942  Positive charged surface: 171.739  Negative charged surface: 151.203  Volume: 133.375
  Hydrophobic surface: 68.889  Hydrophilic surface: 254.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.