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PUBCHEM-ZINC05686668

MMsINC code: MMs03348160

Type: Neutral
Formula: C12H11NO4
SMILES:   O1N=C(C)\C(=C/c2cc(O)c(OC)cc2)\C1=O
InChI:   InChI=1/C12H11NO4/c1-7-9(12(15)17-13-7)5-8-3-4-11(16-2)10(14)6-8/h3-6,14H,1-2H3/b9-5+

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=121.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.223 g/mol  logS: -2.9849  SlogP: 1.7169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857069  Sterimol/B1: 2.36668  Sterimol/B2: 2.51381  Sterimol/B3: 4.41149
  Sterimol/B4: 5.6357  Sterimol/L: 13.5431 
 
 Surface and Volume Properties
  Accessible surface: 416.922  Positive charged surface: 248.364  Negative charged surface: 168.558  Volume: 207.625
  Hydrophobic surface: 270.485  Hydrophilic surface: 146.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.