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PUBCHEM-ZINC00354782

 MMsINC code: MMs02661537
Type: Tautomer
Formula: C18H15NO3
SMILES:   O=C(\C(=C\c1ccccc1)\C)\C=C\c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C18H15NO3/c1-14(12-15-6-3-2-4-7-15)18(20)11-10-16-8-5-9-17(13-16)19(21)22/h2-13H,1H3/b11-10+,14-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.322 g/mol  logS: -5.27651  SlogP: 4.2806  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0288157  Sterimol/B1: 2.08924  Sterimol/B2: 3.01729  Sterimol/B3: 3.25066
  Sterimol/B4: 8.21537  Sterimol/L: 16.5686 
 
 Surface and Volume Properties
  Accessible surface: 542.054  Positive charged surface: 258.615  Negative charged surface: 283.439  Volume: 286.625
  Hydrophobic surface: 445.797  Hydrophilic surface: 96.257
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02661536
PUBCHEM-ZINC00354782