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PUBCHEM-ZINC05101483

 MMsINC code: MMs03200225
Type: Neutral
Formula: C16H15ClN2O2
SMILES:   Clc1ccc(cc1)/C(=N/OC(=O)CCc1ccccc1)/N
InChI:   InChI=1/C16H15ClN2O2/c17-14-9-7-13(8-10-14)16(18)19-21-15(20)11-6-12-4-2-1-3-5-12/h1-5,7-10H,6,11H2,(H2,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.761 g/mol  logS: -4.60591  SlogP: 3.13627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331498  Sterimol/B1: 3.61713  Sterimol/B2: 3.61902  Sterimol/B3: 3.72479
  Sterimol/B4: 4.63604  Sterimol/L: 19.6506 
 
 Surface and Volume Properties
  Accessible surface: 570.152  Positive charged surface: 295.733  Negative charged surface: 274.419  Volume: 280.875
  Hydrophobic surface: 461.467  Hydrophilic surface: 108.685
 
 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.