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ENAMINE-ZINC03386802

 MMsINC code: MMs01411146
Type: Neutral
Formula: C18H17ClN2O5
SMILES:   Clc1cc([N+](=O)[O-])c(cc1)C(OCC(=O)NCCCc1ccccc1)=O
InChI:   InChI=1/C18H17ClN2O5/c19-14-8-9-15(16(11-14)21(24)25)18(23)26-12-17(22)20-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,12H2,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.796 g/mol  logS: -5.49484  SlogP: 3.15397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257107  Sterimol/B1: 2.95636  Sterimol/B2: 3.96869  Sterimol/B3: 4.39998
  Sterimol/B4: 4.92283  Sterimol/L: 22.0276 
 
 Surface and Volume Properties
  Accessible surface: 654.116  Positive charged surface: 324.628  Negative charged surface: 329.488  Volume: 331.875
  Hydrophobic surface: 503.802  Hydrophilic surface: 150.314
 
 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.