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NCID-ZINC05120728

 MMsINC code: MMs02442945
Type: Neutral
Formula: C7H8O4
SMILES:   O1C(C)C(C(=O)C)=C(O)C1=O
InChI:   InChI=1/C7H8O4/c1-3(8)5-4(2)11-7(10)6(5)9/h4,9H,1-2H3/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=14.9191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.137 g/mol  logS: -1.00296  SlogP: 0.3328  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114041  Sterimol/B1: 2.49019  Sterimol/B2: 2.95038  Sterimol/B3: 3.5138
  Sterimol/B4: 6.02767  Sterimol/L: 9.20473 
 
 Surface and Volume Properties
  Accessible surface: 317.886  Positive charged surface: 189.882  Negative charged surface: 128.004  Volume: 137.625
  Hydrophobic surface: 155.757  Hydrophilic surface: 162.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.