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ENAMINE-ZINC03338980

 MMsINC code: MMs01381814
Type: Neutral
Formula: C13H14O4
SMILES:   o1cccc1\C=C\C(OC1CCCCC1=O)=O
InChI:   InChI=1/C13H14O4/c14-11-5-1-2-6-12(11)17-13(15)8-7-10-4-3-9-16-10/h3-4,7-9,12H,1-2,5-6H2/b8-7+/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=23.1123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.251 g/mol  logS: -2.99142  SlogP: 2.3477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441387  Sterimol/B1: 3.16533  Sterimol/B2: 3.33791  Sterimol/B3: 3.37037
  Sterimol/B4: 3.42516  Sterimol/L: 16.1799 
 
 Surface and Volume Properties
  Accessible surface: 466.526  Positive charged surface: 265.541  Negative charged surface: 200.985  Volume: 224.125
  Hydrophobic surface: 392.981  Hydrophilic surface: 73.545
 
 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.