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PUBCHEM-ZINC02855147

 MMsINC code: MMs02940629
Type: Ionized
Formula: C26H20ClN2O6-
SMILES:   Clc1cc(cc(OC)c1OCc1ccc(cc1)C(=O)[O-])\C=C(/C(=O)Nc1ccc(OC)cc
1)\C#N
InChI:   InChI=1/C26H21ClN2O6/c1-33-21-9-7-20(8-10-21)29-25(30)19(14-28)11-17-12-22(27)24(23(13-17)34-2)35-15-16-3-5-18(6-4-16)26(31)32/h3-13H,15H2,1-2H3,(H,29,30)(H,31,32)/p-1/b19-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.907 g/mol  logS: -7.13083  SlogP: 4.11178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315158  Sterimol/B1: 2.26717  Sterimol/B2: 4.80686  Sterimol/B3: 6.05889
  Sterimol/B4: 6.99426  Sterimol/L: 25.9071 
 
 Surface and Volume Properties
  Accessible surface: 799.259  Positive charged surface: 447.171  Negative charged surface: 352.088  Volume: 445.625
  Hydrophobic surface: 590.281  Hydrophilic surface: 208.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs02940628
PUBCHEM-ZINC02855147