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MDPI-ZINC03845219

 MMsINC code: MMs02178509
Type: Neutral
Formula: C12H9NO6
SMILES:   OC(=O)\C=C\c1ccc(cc1[N+](=O)[O-])\C=C\C(O)=O
InChI:   InChI=1/C12H9NO6/c14-11(15)5-2-8-1-3-9(4-6-12(16)17)10(7-8)13(18)19/h1-7H,(H,14,15)(H,16,17)/b5-2+,6-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.205 g/mol  logS: -3.12555  SlogP: 1.7904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00351032  Sterimol/B1: 2.20015  Sterimol/B2: 2.59939  Sterimol/B3: 3.13569
  Sterimol/B4: 6.4164  Sterimol/L: 15.8811 
 
 Surface and Volume Properties
  Accessible surface: 467.559  Positive charged surface: 194.157  Negative charged surface: 273.402  Volume: 221.875
  Hydrophobic surface: 185.369  Hydrophilic surface: 282.19
 
 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


MMs02178510
MDPI-ZINC03845219