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ENAMINE-ZINC06550373

 MMsINC code: MMs01671085
Type: Neutral
Formula: C16H17ClN2O4
SMILES:   Clc1cc(cc(OC)c1OCC)C(=O)Nc1ccc(OC)nc1
InChI:   InChI=1/C16H17ClN2O4/c1-4-23-15-12(17)7-10(8-13(15)21-2)16(20)19-11-5-6-14(22-3)18-9-11/h5-9H,4H2,1-3H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.775 g/mol  logS: -3.62063  SlogP: 3.4032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210897  Sterimol/B1: 2.85408  Sterimol/B2: 3.51081  Sterimol/B3: 3.68079
  Sterimol/B4: 6.717  Sterimol/L: 19.128 
 
 Surface and Volume Properties
  Accessible surface: 594.117  Positive charged surface: 412.655  Negative charged surface: 181.462  Volume: 304.375
  Hydrophobic surface: 495.815  Hydrophilic surface: 98.302
 
 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.