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CHEMBRIDGE-ZINC02990802

 MMsINC code: MMs00747045
Type: Ionized
Formula: C19H12ClN2O6-
SMILES:   Clc1cc(\C=C/2\C(=O)N(c3ccc(cc3)C(=O)[O-])C(=O)NC\2=O)c(OC)cc
1
InChI:   InChI=1/C19H13ClN2O6/c1-28-15-7-4-12(20)8-11(15)9-14-16(23)21-19(27)22(17(14)24)13-5-2-10(3-6-13)18(25)26/h2-9H,1H3,(H,25,26)(H,21,23,27)/p-1/b14-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.766 g/mol  logS: -5.54349  SlogP: 1.3785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971012  Sterimol/B1: 2.19494  Sterimol/B2: 3.31686  Sterimol/B3: 5.19701
  Sterimol/B4: 7.52667  Sterimol/L: 18.3544 
 
 Surface and Volume Properties
  Accessible surface: 616.577  Positive charged surface: 305.106  Negative charged surface: 311.471  Volume: 339.125
  Hydrophobic surface: 397.272  Hydrophilic surface: 219.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs00747044
CHEMBRIDGE-ZINC02990802