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CHEMBRIDGE-ZINC01200669

 MMsINC code: MMs00686551
Type: Neutral
Formula: C20H17ClN2O5
SMILES:   Clc1cc(cc(OCC)c1O)\C=C\1/C(=O)N(c2ccc(cc2)C)C(=O)NC/1=O
InChI:   InChI=1/C20H17ClN2O5/c1-3-28-16-10-12(9-15(21)17(16)24)8-14-18(25)22-20(27)23(19(14)26)13-6-4-11(2)5-7-13/h4-10,24H,3H2,1-2H3,(H,22,25,27)/b14-8-

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Potential Energy
Epot(MMFF94)=95.6788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.818 g/mol  logS: -5.75282  SlogP: 3.41912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122163  Sterimol/B1: 2.4018  Sterimol/B2: 3.73114  Sterimol/B3: 7.08765
  Sterimol/B4: 7.76018  Sterimol/L: 16.9185 
 
 Surface and Volume Properties
  Accessible surface: 643.871  Positive charged surface: 366.306  Negative charged surface: 277.565  Volume: 348.875
  Hydrophobic surface: 447.961  Hydrophilic surface: 195.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.