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ASINEX-ZINC00324542

 MMsINC code: MMs00118810
Type: Neutral
Formula: C11H8ClNO2
SMILES:   Clc1cc(ccc1)\C=C(\C#N)/C(OC)=O
InChI:   InChI=1/C11H8ClNO2/c1-15-11(14)9(7-13)5-8-3-2-4-10(12)6-8/h2-6H,1H3/b9-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.643 g/mol  logS: -3.39368  SlogP: 2.41998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209684  Sterimol/B1: 2.63505  Sterimol/B2: 3.01321  Sterimol/B3: 4.07965
  Sterimol/B4: 4.78169  Sterimol/L: 13.4986 
 
 Surface and Volume Properties
  Accessible surface: 418.14  Positive charged surface: 216.378  Negative charged surface: 201.762  Volume: 199.25
  Hydrophobic surface: 320.838  Hydrophilic surface: 97.302
 
 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.