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PUBCHEM-ZINC03995772

 MMsINC code: MMs03086489
Type: Ionized
Formula: C7H6NO6-3
SMILES:   O=C([O-])C1C(C(N)C(=O)[O-])C1C(=O)[O-]
InChI:   InChI=1/C7H9NO6/c8-4(7(13)14)1-2(5(9)10)3(1)6(11)12/h1-4H,8H2,(H,9,10)(H,11,12)(H,13,14)/p-3/t1-,2-,3+,4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.126 g/mol  logS: 0.2111  SlogP: -5.5744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20588  Sterimol/B1: 3.27861  Sterimol/B2: 3.41792  Sterimol/B3: 3.94885
  Sterimol/B4: 4.28778  Sterimol/L: 9.86278 
 
 Surface and Volume Properties
  Accessible surface: 348.602  Positive charged surface: 127.57  Negative charged surface: 221.032  Volume: 154.125
  Hydrophobic surface: 55.077  Hydrophilic surface: 293.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 6  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03086488
PUBCHEM-ZINC03995772