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PUBCHEM-ZINC01260520

 MMsINC code: MMs02792581
Type: Neutral
Formula: C15H13NO
SMILES:   OCCc1cc(ccc1)-c1ccc(cc1)C#N
InChI:   InChI=1/C15H13NO/c16-11-13-4-6-14(7-5-13)15-3-1-2-12(10-15)8-9-17/h1-7,10,17H,8-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.275 g/mol  logS: -3.99468  SlogP: 2.76005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310597  Sterimol/B1: 2.5372  Sterimol/B2: 2.71869  Sterimol/B3: 2.80544
  Sterimol/B4: 6.73377  Sterimol/L: 15.2357 
 
 Surface and Volume Properties
  Accessible surface: 467.159  Positive charged surface: 249.943  Negative charged surface: 206.145  Volume: 228.75
  Hydrophobic surface: 333.411  Hydrophilic surface: 133.748
 
 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.