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NCID-ZINC04556890

 MMsINC code: MMs02391233
Type: Neutral
Formula: C23H16Cl2O6
SMILES:   Clc1cccc(Cl)c1\C(=C/1\C=C(C(O)=O)C(=O)C(=C\1)C)\c1cc(C(O)=O)
c(O)c(c1)C
InChI:   InChI=1/C23H16Cl2O6/c1-10-6-12(8-14(20(10)26)22(28)29)18(19-16(24)4-3-5-17(19)25)13-7-11(2)21(27)15(9-13)23(30)31/h3-9,26H,1-2H3,(H,28,29)(H,30,31)/b18-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.281 g/mol  logS: -6.40205  SlogP: 4.86481  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.221334  Sterimol/B1: 2.37205  Sterimol/B2: 6.26412  Sterimol/B3: 7.00732
  Sterimol/B4: 7.20502  Sterimol/L: 15.2489 
 
 Surface and Volume Properties
  Accessible surface: 663.404  Positive charged surface: 332.879  Negative charged surface: 330.525  Volume: 387
  Hydrophobic surface: 410.186  Hydrophilic surface: 253.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules


MMs02391234
NCID-ZINC04556890