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ASINEX-ZINC04719230

MMsINC code: MMs00365098

Type: Neutral
Formula: C14H16N2O6
SMILES:   OC(=O)CCC(=O)Nc1ccc(NC(=O)CCC(O)=O)cc1
InChI:   InChI=1/C14H16N2O6/c17-11(5-7-13(19)20)15-9-1-2-10(4-3-9)16-12(18)6-8-14(21)22/h1-4H,5-8H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=37.6774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.29 g/mol  logS: -1.30842  SlogP: 1.2932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109683  Sterimol/B1: 2.37912  Sterimol/B2: 2.5103  Sterimol/B3: 2.96536
  Sterimol/B4: 5.14366  Sterimol/L: 21.3606 
 
 Surface and Volume Properties
  Accessible surface: 565.638  Positive charged surface: 361.874  Negative charged surface: 203.765  Volume: 270.875
  Hydrophobic surface: 279.312  Hydrophilic surface: 286.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs00365099
ASINEX-ZINC04719230