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CHEMBRIDGE-ZINC00144445

 MMsINC code: MMs00591380
Type: Neutral
Formula: C16H17ClN2O2
SMILES:   Clc1cc(NC(=O)Nc2ccc(OC(C)C)cc2)ccc1
InChI:   InChI=1/C16H17ClN2O2/c1-11(2)21-15-8-6-13(7-9-15)18-16(20)19-14-5-3-4-12(17)10-14/h3-11H,1-2H3,(H2,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.777 g/mol  logS: -4.69114  SlogP: 4.7712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398644  Sterimol/B1: 3.12129  Sterimol/B2: 3.47613  Sterimol/B3: 3.69445
  Sterimol/B4: 6.65272  Sterimol/L: 16.933 
 
 Surface and Volume Properties
  Accessible surface: 562.109  Positive charged surface: 310.768  Negative charged surface: 251.34  Volume: 286.75
  Hydrophobic surface: 453.021  Hydrophilic surface: 109.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.