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ENAMINE-ZINC06650200

 MMsINC code: MMs01691179
Type: Neutral
Formula: C16H17ClN2O3
SMILES:   Clc1cc(cc(OC)c1OCC)C(=O)NCc1ncccc1
InChI:   InChI=1/C16H17ClN2O3/c1-3-22-15-13(17)8-11(9-14(15)21-2)16(20)19-10-12-6-4-5-7-18-12/h4-9H,3,10H2,1-2H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.776 g/mol  logS: -3.35595  SlogP: 3.3387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406406  Sterimol/B1: 2.7093  Sterimol/B2: 3.49211  Sterimol/B3: 3.89126
  Sterimol/B4: 7.25283  Sterimol/L: 16.8619 
 
 Surface and Volume Properties
  Accessible surface: 586.202  Positive charged surface: 378.432  Negative charged surface: 207.771  Volume: 296.75
  Hydrophobic surface: 489.527  Hydrophilic surface: 96.675
 
 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.