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ENAMINE-ZINC03513575

 MMsINC code: MMs01484555
Type: Neutral
Formula: C23H17ClN2O5
SMILES:   Clc1ccc(cc1)C(=O)c1ccccc1C(OCC(=O)Nc1ccc(cc1)C(=O)N)=O
InChI:   InChI=1/C23H17ClN2O5/c24-16-9-5-14(6-10-16)21(28)18-3-1-2-4-19(18)23(30)31-13-20(27)26-17-11-7-15(8-12-17)22(25)29/h1-12H,13H2,(H2,25,29)(H,26,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.851 g/mol  logS: -6.82226  SlogP: 3.4654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648259  Sterimol/B1: 2.60601  Sterimol/B2: 4.03787  Sterimol/B3: 4.71452
  Sterimol/B4: 10.2042  Sterimol/L: 18.2877 
 
 Surface and Volume Properties
  Accessible surface: 702.382  Positive charged surface: 353.297  Negative charged surface: 349.085  Volume: 385.5
  Hydrophobic surface: 506.428  Hydrophilic surface: 195.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.