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CHEMBRIDGE-ZINC04837763

 MMsINC code: MMs00796559
Type: Neutral
Formula: C17H15ClN2O3
SMILES:   Clc1cc(NC(=O)COc2ccc(cc2OC)C#N)c(cc1)C
InChI:   InChI=1/C17H15ClN2O3/c1-11-3-5-13(18)8-14(11)20-17(21)10-23-15-6-4-12(9-19)7-16(15)22-2/h3-8H,10H2,1-2H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.91 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.771 g/mol  logS: -4.72776  SlogP: 3.5462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164676  Sterimol/B1: 2.25634  Sterimol/B2: 2.51228  Sterimol/B3: 3.64847
  Sterimol/B4: 7.83479  Sterimol/L: 17.8048 
 
 Surface and Volume Properties
  Accessible surface: 590.878  Positive charged surface: 331.968  Negative charged surface: 258.91  Volume: 303.75
  Hydrophobic surface: 461.246  Hydrophilic surface: 129.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.