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PUBCHEM-ZINC02855147

 MMsINC code: MMs02940628
Type: Neutral
Formula: C26H21ClN2O6
SMILES:   Clc1cc(cc(OC)c1OCc1ccc(cc1)C(O)=O)\C=C(/C(=O)Nc1ccc(OC)cc1)\
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)/b19-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.915 g/mol  logS: -6.87038  SlogP: 5.44648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00786661  Sterimol/B1: 2.82684  Sterimol/B2: 3.82845  Sterimol/B3: 5.28242
  Sterimol/B4: 5.36782  Sterimol/L: 26.3115 
 
 Surface and Volume Properties
  Accessible surface: 795.636  Positive charged surface: 468.094  Negative charged surface: 327.542  Volume: 444.5
  Hydrophobic surface: 583.896  Hydrophilic surface: 211.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules


MMs02940629
PUBCHEM-ZINC02855147