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PUBCHEM-ZINC00298322

 MMsINC code: MMs02651604
Type: Neutral
Formula: C15H15NO
SMILES:   Oc1cc(ccc1\N=C\c1ccccc1C)C
InChI:   InChI=1/C15H15NO/c1-11-7-8-14(15(17)9-11)16-10-13-6-4-3-5-12(13)2/h3-10,17H,1-2H3/b16-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.291 g/mol  logS: -3.89551  SlogP: 3.75964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389393  Sterimol/B1: 2.92248  Sterimol/B2: 2.92884  Sterimol/B3: 3.6994
  Sterimol/B4: 4.54161  Sterimol/L: 15.1205 
 
 Surface and Volume Properties
  Accessible surface: 462.932  Positive charged surface: 283.065  Negative charged surface: 179.867  Volume: 235.625
  Hydrophobic surface: 412.168  Hydrophilic surface: 50.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.