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CHEMBRIDGE-ZINC04191736

 MMsINC code: MMs00765478
Type: Neutral
Formula: C16H15ClN2O2
SMILES:   Clc1ccccc1/C(=N/OC(=O)CCc1ccccc1)/N
InChI:   InChI=1/C16H15ClN2O2/c17-14-9-5-4-8-13(14)16(18)19-21-15(20)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3126 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: 0.0336866  Sterimol/B1: 3.61711  Sterimol/B2: 3.61932  Sterimol/B3: 3.69201
  Sterimol/B4: 4.68376  Sterimol/L: 18.4807 
 
 Surface and Volume Properties
  Accessible surface: 555.02  Positive charged surface: 309.013  Negative charged surface: 246.007  Volume: 280.875
  Hydrophobic surface: 456.712  Hydrophilic surface: 98.308
 
 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.