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SIAL-ZINC02568349

 MMsINC code: MMs03914578
Type: Neutral
Formula: C18H15NO2
SMILES:   O=[N+]([O-])c1ccc(cc1)\C=C\C=C\C=C\c1ccccc1
InChI:   InChI=1/C18H15NO2/c20-19(21)18-14-12-17(13-15-18)11-5-2-1-4-8-16-9-6-3-7-10-16/h1-15H/b2-1+,8-4+,11-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.323 g/mol  logS: -7.31473  SlogP: 4.8776  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.31368e-07  Sterimol/B1: 2.09971  Sterimol/B2: 2.10008  Sterimol/B3: 3.62137
  Sterimol/B4: 4.35077  Sterimol/L: 20.4018 
 
 Surface and Volume Properties
  Accessible surface: 572.67  Positive charged surface: 240.143  Negative charged surface: 332.528  Volume: 282.5
  Hydrophobic surface: 486.771  Hydrophilic surface: 85.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.