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CHEMDIV-ZINC03583836

 MMsINC code: MMs00910948
Type: Neutral
Formula: C20H18ClNO4
SMILES:   Clc1ccccc1-c1noc(C)c1C(Oc1ccc(OCCC)cc1)=O
InChI:   InChI=1/C20H18ClNO4/c1-3-12-24-14-8-10-15(11-9-14)25-20(23)18-13(2)26-22-19(18)16-6-4-5-7-17(16)21/h4-11H,3,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.82 g/mol  logS: -6.16751  SlogP: 5.31142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334151  Sterimol/B1: 3.30484  Sterimol/B2: 4.14366  Sterimol/B3: 5.96284
  Sterimol/B4: 6.46861  Sterimol/L: 18.1571 
 
 Surface and Volume Properties
  Accessible surface: 636.16  Positive charged surface: 332.7  Negative charged surface: 303.46  Volume: 342.875
  Hydrophobic surface: 559.272  Hydrophilic surface: 76.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.