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PUBCHEM-ZINC05733922

 MMsINC code: MMs03364556
Type: Neutral
Formula: C17H23NO3
SMILES:   O(C\C=C(/CC\C=C(/CC)\C)\C)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C17H23NO3/c1-4-14(2)7-5-8-15(3)11-12-21-17-10-6-9-16(13-17)18(19)20/h6-7,9-11,13H,4-5,8,12H2,1-3H3/b14-7+,15-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.375 g/mol  logS: -5.7516  SlogP: 5.0564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334454  Sterimol/B1: 2.0452  Sterimol/B2: 4.24785  Sterimol/B3: 4.61041
  Sterimol/B4: 6.12046  Sterimol/L: 18.5188 
 
 Surface and Volume Properties
  Accessible surface: 595.73  Positive charged surface: 340.979  Negative charged surface: 254.751  Volume: 301.875
  Hydrophobic surface: 458.385  Hydrophilic surface: 137.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.