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NCID-ZINC01568246

 MMsINC code: MMs02229167
Type: Neutral
Formula: C6H8O4
SMILES:   OC1(CO)C(O)C=CC1=O
InChI:   InChI=1/C6H8O4/c7-3-6(10)4(8)1-2-5(6)9/h1-2,4,7-8,10H,3H2/t4-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=48.3352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.126 g/mol  logS: 0.03107  SlogP: -1.7904  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.268578  Sterimol/B1: 2.67507  Sterimol/B2: 3.59394  Sterimol/B3: 3.83183
  Sterimol/B4: 3.86515  Sterimol/L: 9.12523 
 
 Surface and Volume Properties
  Accessible surface: 305.603  Positive charged surface: 193.2  Negative charged surface: 112.403  Volume: 123.625
  Hydrophobic surface: 121.231  Hydrophilic surface: 184.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.