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ENAMINE-ZINC03261012

 MMsINC code: MMs01336755
Type: Neutral
Formula: C23H21ClN2O5
SMILES:   Clc1cc(NC(=O)COC(=O)COc2ccc(Nc3ccccc3)cc2)ccc1OC
InChI:   InChI=1/C23H21ClN2O5/c1-29-21-12-9-18(13-20(21)24)26-22(27)14-31-23(28)15-30-19-10-7-17(8-11-19)25-16-5-3-2-4-6-16/h2-13,25H,14-15H2,1H3,(H,26,27)

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Potential Energy
Epot(MMFF94)=139.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.883 g/mol  logS: -6.24485  SlogP: 4.6529  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0114268  Sterimol/B1: 2.63442  Sterimol/B2: 3.10643  Sterimol/B3: 3.40707
  Sterimol/B4: 8.62373  Sterimol/L: 23.152 
 
 Surface and Volume Properties
  Accessible surface: 758.615  Positive charged surface: 448.328  Negative charged surface: 310.287  Volume: 400.125
  Hydrophobic surface: 635.126  Hydrophilic surface: 123.489
 
 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.