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PUBCHEM-ZINC03612969

 MMsINC code: MMs03022236
Type: Neutral
Formula: C11H15NO4
SMILES:   OCC(CC)(CO)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H15NO4/c1-2-11(7-13,8-14)9-3-5-10(6-4-9)12(15)16/h3-6,13-14H,2,7-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.244 g/mol  logS: -2.39661  SlogP: 1.2272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220785  Sterimol/B1: 2.7675  Sterimol/B2: 4.54666  Sterimol/B3: 4.5622
  Sterimol/B4: 4.68563  Sterimol/L: 12.3826 
 
 Surface and Volume Properties
  Accessible surface: 422.667  Positive charged surface: 248.306  Negative charged surface: 174.361  Volume: 209.125
  Hydrophobic surface: 232.264  Hydrophilic surface: 190.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.