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PUBCHEM-ZINC02518901

 MMsINC code: MMs02891821
Type: Neutral
Formula: C14H19NO4
SMILES:   O(C(=O)CCc1[nH]c(cc1)\C=C\C(OCC)=O)CC
InChI:   InChI=1/C14H19NO4/c1-3-18-13(16)9-7-11-5-6-12(15-11)8-10-14(17)19-4-2/h5-7,9,15H,3-4,8,10H2,1-2H3/b9-7+

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Potential Energy
Epot(MMFF94)=20.9343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.309 g/mol  logS: -2.00103  SlogP: 2.08667  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0280034  Sterimol/B1: 2.20957  Sterimol/B2: 2.76751  Sterimol/B3: 4.2591
  Sterimol/B4: 7.47646  Sterimol/L: 18.9339 
 
 Surface and Volume Properties
  Accessible surface: 566.893  Positive charged surface: 378.232  Negative charged surface: 188.662  Volume: 266.125
  Hydrophobic surface: 418.265  Hydrophilic surface: 148.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.