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ENAMINE-ZINC00251906

 MMsINC code: MMs01227652
Type: Neutral
Formula: C13H13ClN2O2
SMILES:   Clc1cc(C)c(NC(=O)c2c(noc2C)C)cc1
InChI:   InChI=1/C13H13ClN2O2/c1-7-6-10(14)4-5-11(7)15-13(17)12-8(2)16-18-9(12)3/h4-6H,1-3H3,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.712 g/mol  logS: -3.52276  SlogP: 3.50556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150886  Sterimol/B1: 2.52562  Sterimol/B2: 2.63985  Sterimol/B3: 4.84305
  Sterimol/B4: 6.46088  Sterimol/L: 14.086 
 
 Surface and Volume Properties
  Accessible surface: 479.456  Positive charged surface: 223.93  Negative charged surface: 255.526  Volume: 242.25
  Hydrophobic surface: 426.921  Hydrophilic surface: 52.535
 
 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.