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PUBCHEM-ZINC03110216

 MMsINC code: MMs02995405
Type: Neutral
Formula: C12H11NO2
SMILES:   O(C(=O)/C(=C\Cc1ccccc1)/C#N)C
InChI:   InChI=1/C12H11NO2/c1-15-12(14)11(9-13)8-7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3/b11-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.225 g/mol  logS: -3.03431  SlogP: 1.85205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117892  Sterimol/B1: 2.77388  Sterimol/B2: 3  Sterimol/B3: 4.71414
  Sterimol/B4: 5.23354  Sterimol/L: 13.8231 
 
 Surface and Volume Properties
  Accessible surface: 437.577  Positive charged surface: 264.064  Negative charged surface: 173.513  Volume: 203.5
  Hydrophobic surface: 321.532  Hydrophilic surface: 116.045
 
 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.