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NCID-ZINC01559122

 MMsINC code: MMs02221970
Type: Neutral
Formula: C14H15NO
SMILES:   [O-][N+]=1CCCC=1\C=C\C=C\c1ccccc1
InChI:   InChI=1/C14H15NO/c16-15-12-6-11-14(15)10-5-4-9-13-7-2-1-3-8-13/h1-5,7-10H,6,11-12H2/b9-4+,10-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.28 g/mol  logS: -3.98892  SlogP: 3.0011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103293  Sterimol/B1: 2.68302  Sterimol/B2: 2.81317  Sterimol/B3: 4.08739
  Sterimol/B4: 4.2446  Sterimol/L: 15.7574 
 
 Surface and Volume Properties
  Accessible surface: 475.32  Positive charged surface: 250.99  Negative charged surface: 224.33  Volume: 225.875
  Hydrophobic surface: 435.156  Hydrophilic surface: 40.164
 
 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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Ions/Tautomers related molecules: no related molecules available.