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ENAMINE-ZINC03338976

 MMsINC code: MMs01381810
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-/m0/s1

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Potential Energy
Epot(MMFF94)=23.0841 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: 0.0441598  Sterimol/B1: 3.16678  Sterimol/B2: 3.33813  Sterimol/B3: 3.37004
  Sterimol/B4: 3.42498  Sterimol/L: 16.18 
 
 Surface and Volume Properties
  Accessible surface: 467.317  Positive charged surface: 266.999  Negative charged surface: 200.318  Volume: 224.25
  Hydrophobic surface: 393.194  Hydrophilic surface: 74.123
 
 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.