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NCID-ZINC01709974

 MMsINC code: MMs02337253
Type: Ionized
Formula: C9H9NO4-2
SMILES:   O=C([O-])CC(n1cccc1)CC(=O)[O-]
InChI:   InChI=1/C9H11NO4/c11-8(12)5-7(6-9(13)14)10-3-1-2-4-10/h1-4,7H,5-6H2,(H,11,12)(H,13,14)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.7144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.174 g/mol  logS: 0.00147  SlogP: -1.5953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.373149  Sterimol/B1: 2.67184  Sterimol/B2: 4.4869  Sterimol/B3: 5.33604
  Sterimol/B4: 5.34268  Sterimol/L: 9.27862 
 
 Surface and Volume Properties
  Accessible surface: 374.191  Positive charged surface: 164.385  Negative charged surface: 209.806  Volume: 174.375
  Hydrophobic surface: 180.523  Hydrophilic surface: 193.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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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Parent related molecule:


MMs02337252
NCID-ZINC01709974