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PUBCHEM-ZINC03162884

 MMsINC code: MMs03003696
Type: Neutral
Formula: C13H13NO2
SMILES:   O(CCC)C(=O)/C(=C\c1ccccc1)/C#N
InChI:   InChI=1/C13H13NO2/c1-2-8-16-13(15)12(10-14)9-11-6-4-3-5-7-11/h3-7,9H,2,8H2,1H3/b12-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.252 g/mol  logS: -3.18837  SlogP: 2.54678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205298  Sterimol/B1: 2.66312  Sterimol/B2: 3.00843  Sterimol/B3: 3.88745
  Sterimol/B4: 4.02649  Sterimol/L: 15.9386 
 
 Surface and Volume Properties
  Accessible surface: 463.729  Positive charged surface: 278.125  Negative charged surface: 185.604  Volume: 221.5
  Hydrophobic surface: 345.596  Hydrophilic surface: 118.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.