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PUBCHEM-ZINC00256564

 MMsINC code: MMs02646517
Type: Neutral
Formula: C13H12N2O5
SMILES:   O1c2c(C=C(C(=O)N)C1=O)c(cnc2C)COC(=O)C
InChI:   InChI=1/C13H12N2O5/c1-6-11-9(3-10(12(14)17)13(18)20-11)8(4-15-6)5-19-7(2)16/h3-4H,5H2,1-2H3,(H2,14,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.248 g/mol  logS: -2.50349  SlogP: 0.50722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183409  Sterimol/B1: 2.28839  Sterimol/B2: 2.50837  Sterimol/B3: 2.69106
  Sterimol/B4: 9.13684  Sterimol/L: 14.019 
 
 Surface and Volume Properties
  Accessible surface: 484.501  Positive charged surface: 302.259  Negative charged surface: 182.242  Volume: 242.125
  Hydrophobic surface: 277.296  Hydrophilic surface: 207.205
 
 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.