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NCID-ZINC00246080

 MMsINC code: MMs02213837
Type: Neutral
Formula: C13H11NO3
SMILES:   O1C(C)(C)C(\C=C\c2occc2)=C(C#N)C1=O
InChI:   InChI=1/C13H11NO3/c1-13(2)11(10(8-14)12(15)17-13)6-5-9-4-3-7-16-9/h3-7H,1-2H3/b6-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.235 g/mol  logS: -3.72963  SlogP: 2.44838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846772  Sterimol/B1: 2.37114  Sterimol/B2: 2.45687  Sterimol/B3: 4.87936
  Sterimol/B4: 7.57548  Sterimol/L: 13.4874 
 
 Surface and Volume Properties
  Accessible surface: 443.667  Positive charged surface: 212.4  Negative charged surface: 231.267  Volume: 218.875
  Hydrophobic surface: 262.28  Hydrophilic surface: 181.387
 
 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.