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NCID-ZINC01725236

 MMsINC code: MMs02349082
Type: Neutral
Formula: C12H15NO4
SMILES:   O(C(=O)c1[nH]c(cc1)\C=C\C(OCC)=O)CC
InChI:   InChI=1/C12H15NO4/c1-3-16-11(14)8-6-9-5-7-10(13-9)12(15)17-4-2/h5-8,13H,3-4H2,1-2H3/b8-6+

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Potential Energy
Epot(MMFF94)=21.3705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.255 g/mol  logS: -2.05764  SlogP: 1.7677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122191  Sterimol/B1: 2.37509  Sterimol/B2: 2.37717  Sterimol/B3: 2.9259
  Sterimol/B4: 7.72109  Sterimol/L: 15.323 
 
 Surface and Volume Properties
  Accessible surface: 512.052  Positive charged surface: 320.642  Negative charged surface: 191.411  Volume: 232.625
  Hydrophobic surface: 360.187  Hydrophilic surface: 151.865
 
 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.