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CHEMBRIDGE-ZINC04821130

 MMsINC code: MMs00793315
Type: Neutral
Formula: C12H9NO6
SMILES:   o1c(ccc1C(O)=O)-c1ccc(OC)cc1[N+](=O)[O-]
InChI:   InChI=1/C12H9NO6/c1-18-7-2-3-8(9(6-7)13(16)17)10-4-5-11(19-10)12(14)15/h2-6H,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.205 g/mol  logS: -4.34164  SlogP: 2.5616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469893  Sterimol/B1: 2.75611  Sterimol/B2: 3.35919  Sterimol/B3: 3.47376
  Sterimol/B4: 5.42321  Sterimol/L: 15.0897 
 
 Surface and Volume Properties
  Accessible surface: 452.788  Positive charged surface: 250.515  Negative charged surface: 202.273  Volume: 220.25
  Hydrophobic surface: 272.959  Hydrophilic surface: 179.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00793316
CHEMBRIDGE-ZINC04821130