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NCID-ZINC04972219

 MMsINC code: MMs02420914
Type: Neutral
Formula: C6H6O6
SMILES:   O1C2C(OC(=O)C2O)C(O)C1=O
InChI:   InChI=1/C6H6O6/c7-1-3-4(12-5(1)9)2(8)6(10)11-3/h1-4,7-8H/t1-,2+,3-,4-/m1/s1

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Potential Energy
Epot(MMFF94)=54.0098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.108 g/mol  logS: -0.29948  SlogP: -2.441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215893  Sterimol/B1: 2.39694  Sterimol/B2: 3.01302  Sterimol/B3: 3.40888
  Sterimol/B4: 4.84913  Sterimol/L: 9.39817 
 
 Surface and Volume Properties
  Accessible surface: 309.845  Positive charged surface: 182.087  Negative charged surface: 127.758  Volume: 128.75
  Hydrophobic surface: 79.1883  Hydrophilic surface: 230.6567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.