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NCID-ZINC01559095

 MMsINC code: MMs02221946
Type: Neutral
Formula: C7H8O4
SMILES:   O1C2C1(CO)C(O)C=CC2=O
InChI:   InChI=1/C7H8O4/c8-3-7-5(10)2-1-4(9)6(7)11-7/h1-2,5-6,8,10H,3H2/t5-,6+,7-/m1/s1

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Potential Energy
Epot(MMFF94)=41.4452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.137 g/mol  logS: -0.46295  SlogP: -1.3839  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107085  Sterimol/B1: 2.99217  Sterimol/B2: 3.00605  Sterimol/B3: 3.12422
  Sterimol/B4: 5.22872  Sterimol/L: 9.83987 
 
 Surface and Volume Properties
  Accessible surface: 315.587  Positive charged surface: 202.798  Negative charged surface: 112.789  Volume: 135.5
  Hydrophobic surface: 140.471  Hydrophilic surface: 175.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.