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NCID-ZINC04792417

 MMsINC code: MMs02406739
Type: Neutral
Formula: C12H17FO6
SMILES:   FC(\C(=C/C(OCC)=O)\C(OCC)=O)C(OCC)=O
InChI:   InChI=1/C12H17FO6/c1-4-17-9(14)7-8(11(15)18-5-2)10(13)12(16)19-6-3/h7,10H,4-6H2,1-3H3/b8-7+/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=32.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.26 g/mol  logS: -2.63578  SlogP: 1.3601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540659  Sterimol/B1: 2.53112  Sterimol/B2: 3.60238  Sterimol/B3: 5.06008
  Sterimol/B4: 5.91137  Sterimol/L: 14.9659 
 
 Surface and Volume Properties
  Accessible surface: 527.359  Positive charged surface: 358.981  Negative charged surface: 168.378  Volume: 251.875
  Hydrophobic surface: 347.597  Hydrophilic surface: 179.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.