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NCID-ZINC05566485

 MMsINC code: MMs02475459
Type: Neutral
Formula: C7H8O4
SMILES:   O1C2C1C(O)C=C(CO)C2=O
InChI:   InChI=1/C7H8O4/c8-2-3-1-4(9)6-7(11-6)5(3)10/h1,4,6-9H,2H2/t4-,6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=28.3172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.137 g/mol  logS: -0.47254  SlogP: -1.3839  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110338  Sterimol/B1: 2.80444  Sterimol/B2: 3.36381  Sterimol/B3: 3.37821
  Sterimol/B4: 5.01067  Sterimol/L: 9.6592 
 
 Surface and Volume Properties
  Accessible surface: 320.274  Positive charged surface: 205.63  Negative charged surface: 114.645  Volume: 134.625
  Hydrophobic surface: 138.99  Hydrophilic surface: 181.284
 
 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.