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ENAMINE-ZINC03533488

 MMsINC code: MMs01494980
Type: Neutral
Formula: C12H11ClN2O2
SMILES:   Clc1ccccc1NC(=O)c1c(noc1C)C
InChI:   InChI=1/C12H11ClN2O2/c1-7-11(8(2)17-15-7)12(16)14-10-6-4-3-5-9(10)13/h3-6H,1-2H3,(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.685 g/mol  logS: -3.36229  SlogP: 3.19714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10745  Sterimol/B1: 2.04399  Sterimol/B2: 2.6181  Sterimol/B3: 4.91898
  Sterimol/B4: 7.06407  Sterimol/L: 12.9451 
 
 Surface and Volume Properties
  Accessible surface: 453.156  Positive charged surface: 210.548  Negative charged surface: 242.608  Volume: 225
  Hydrophobic surface: 398.072  Hydrophilic surface: 55.084
 
 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.