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NCID-ZINC01710655

 MMsINC code: MMs02337861
Type: Neutral
Formula: C12H14O4
SMILES:   O1\C(\C=CC1=O)=C/C=C(\OCC)/CC(=O)C
InChI:   InChI=1/C12H14O4/c1-3-15-11(8-9(2)13)5-4-10-6-7-12(14)16-10/h4-7H,3,8H2,1-2H3/b10-4-,11-5+

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Potential Energy
Epot(MMFF94)=46.3293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.24 g/mol  logS: -2.68502  SlogP: 1.8828  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0596396  Sterimol/B1: 2.52619  Sterimol/B2: 3.01044  Sterimol/B3: 3.23555
  Sterimol/B4: 8.68673  Sterimol/L: 12.6076 
 
 Surface and Volume Properties
  Accessible surface: 467.561  Positive charged surface: 275.774  Negative charged surface: 191.788  Volume: 216.75
  Hydrophobic surface: 336.7  Hydrophilic surface: 130.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.