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PUBCHEM-ZINC00381745

 MMsINC code: MMs02667749
Type: Neutral
Formula: C11H9NO5
SMILES:   O1c2c(c([N+](=O)[O-])c(cc2OC)C)C(=O)C=C1
InChI:   InChI=1/C11H9NO5/c1-6-5-8(16-2)11-9(10(6)12(14)15)7(13)3-4-17-11/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.195 g/mol  logS: -3.48287  SlogP: 2.00062  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0375215  Sterimol/B1: 2.2273  Sterimol/B2: 2.86403  Sterimol/B3: 2.86508
  Sterimol/B4: 7.52  Sterimol/L: 10.8547 
 
 Surface and Volume Properties
  Accessible surface: 409.309  Positive charged surface: 219.232  Negative charged surface: 190.077  Volume: 200
  Hydrophobic surface: 300.741  Hydrophilic surface: 108.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.