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PUBCHEM-ZINC00391083

 MMsINC code: MMs02671862
Type: Neutral
Formula: C12H12N2O4
SMILES:   O1c2c(C=C(NC(=O)C)C1=O)c(cnc2C)CO
InChI:   InChI=1/C12H12N2O4/c1-6-11-9(8(5-15)4-13-6)3-10(12(17)18-11)14-7(2)16/h3-4,15H,5H2,1-2H3,(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.238 g/mol  logS: -1.84275  SlogP: 0.54472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363706  Sterimol/B1: 2.00606  Sterimol/B2: 2.64029  Sterimol/B3: 3.19212
  Sterimol/B4: 8.59574  Sterimol/L: 12.9254 
 
 Surface and Volume Properties
  Accessible surface: 453.75  Positive charged surface: 299.476  Negative charged surface: 154.274  Volume: 222.25
  Hydrophobic surface: 285.772  Hydrophilic surface: 167.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.