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CHEMBLOCK-ZINC00129479

 MMsINC code: MMs00500932
Type: Neutral
Formula: C12H14N2O4
SMILES:   OC(=O)c1cc(NC(=O)C)cc(NC(=O)C)c1C
InChI:   InChI=1/C12H14N2O4/c1-6-10(12(17)18)4-9(13-7(2)15)5-11(6)14-8(3)16/h4-5H,1-3H3,(H,13,15)(H,14,16)(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.254 g/mol  logS: -1.93365  SlogP: 1.61002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292506  Sterimol/B1: 2.47025  Sterimol/B2: 2.75296  Sterimol/B3: 3.72136
  Sterimol/B4: 6.99952  Sterimol/L: 13.2058 
 
 Surface and Volume Properties
  Accessible surface: 469.023  Positive charged surface: 287.881  Negative charged surface: 181.142  Volume: 229.625
  Hydrophobic surface: 289.562  Hydrophilic surface: 179.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00500933
CHEMBLOCK-ZINC00129479