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NCID-ZINC05551484

 MMsINC code: MMs02474306
Type: Neutral
Formula: C13H16O4
SMILES:   O1C2CCC\C(=C/CCC(=C2)C1=O)\C(OC)=O
InChI:   InChI=1/C13H16O4/c1-16-12(14)9-4-2-6-10-8-11(7-3-5-9)17-13(10)15/h4,8,11H,2-3,5-7H2,1H3/b9-4-/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=117.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.267 g/mol  logS: -2.09813  SlogP: 1.9017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277618  Sterimol/B1: 2.86193  Sterimol/B2: 4.23305  Sterimol/B3: 4.40485
  Sterimol/B4: 5.05434  Sterimol/L: 11.8593 
 
 Surface and Volume Properties
  Accessible surface: 411.365  Positive charged surface: 286.638  Negative charged surface: 124.727  Volume: 219.75
  Hydrophobic surface: 310.381  Hydrophilic surface: 100.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.