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ENAMINE-ZINC03475883

 MMsINC code: MMs01463542
Type: Neutral
Formula: C20H20ClNO4
SMILES:   Clc1ccccc1OCC(OCC(=O)NC1CCCc2c1cccc2)=O
InChI:   InChI=1/C20H20ClNO4/c21-16-9-3-4-11-18(16)25-13-20(24)26-12-19(23)22-17-10-5-7-14-6-1-2-8-15(14)17/h1-4,6,8-9,11,17H,5,7,10,12-13H2,(H,22,23)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.836 g/mol  logS: -5.41905  SlogP: 3.55127  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0334545  Sterimol/B1: 2.47616  Sterimol/B2: 3.76942  Sterimol/B3: 4.37205
  Sterimol/B4: 7.38254  Sterimol/L: 19.7751 
 
 Surface and Volume Properties
  Accessible surface: 653.368  Positive charged surface: 373.518  Negative charged surface: 279.85  Volume: 344
  Hydrophobic surface: 567.843  Hydrophilic surface: 85.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.