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PUBCHEM-ZINC05763459

 MMsINC code: MMs03376808
Type: Neutral
Formula: C14H18O6
SMILES:   O1C(C\C=C\C(OC(CC(=O)C(=O)CCC1=O)C)=O)C
InChI:   InChI=1/C14H18O6/c1-9-4-3-5-13(17)20-10(2)8-12(16)11(15)6-7-14(18)19-9/h3,5,9-10H,4,6-8H2,1-2H3/b5-3+/t9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=68.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.292 g/mol  logS: -1.90634  SlogP: 1.1182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118179  Sterimol/B1: 2.79352  Sterimol/B2: 3.60977  Sterimol/B3: 4.14715
  Sterimol/B4: 5.69053  Sterimol/L: 12.9677 
 
 Surface and Volume Properties
  Accessible surface: 459.829  Positive charged surface: 290.323  Negative charged surface: 169.506  Volume: 259.5
  Hydrophobic surface: 305.018  Hydrophilic surface: 154.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.