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CHEMDIV-ZINC03583842

 MMsINC code: MMs00910950
Type: Neutral
Formula: C19H16ClNO4
SMILES:   Clc1ccccc1-c1noc(C)c1C(Oc1ccc(OCC)cc1)=O
InChI:   InChI=1/C19H16ClNO4/c1-3-23-13-8-10-14(11-9-13)24-19(22)17-12(2)25-21-18(17)15-6-4-5-7-16(15)20/h4-11H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.793 g/mol  logS: -5.96574  SlogP: 4.92132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415079  Sterimol/B1: 3.1687  Sterimol/B2: 4.27317  Sterimol/B3: 5.14907
  Sterimol/B4: 7.29794  Sterimol/L: 16.891 
 
 Surface and Volume Properties
  Accessible surface: 612.877  Positive charged surface: 307.216  Negative charged surface: 305.66  Volume: 324.625
  Hydrophobic surface: 535.704  Hydrophilic surface: 77.173
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.