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PUBCHEM-ZINC06049748

 MMsINC code: MMs03514335
Type: Neutral
Formula: C21H19ClN2O5
SMILES:   Clc1cc(cc(OC)c1OC(C)C)\C=C(/C(=O)Nc1ccccc1C(O)=O)\C#N
InChI:   InChI=1/C21H19ClN2O5/c1-12(2)29-19-16(22)9-13(10-18(19)28-3)8-14(11-23)20(25)24-17-7-5-4-6-15(17)21(26)27/h4-10,12H,1-3H3,(H,24,25)(H,26,27)/b14-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.845 g/mol  logS: -5.70652  SlogP: 4.37968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790238  Sterimol/B1: 2.42539  Sterimol/B2: 3.87147  Sterimol/B3: 4.38577
  Sterimol/B4: 9.59981  Sterimol/L: 15.7893 
 
 Surface and Volume Properties
  Accessible surface: 658.612  Positive charged surface: 397.723  Negative charged surface: 260.889  Volume: 372.75
  Hydrophobic surface: 448.888  Hydrophilic surface: 209.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules


MMs03514336
PUBCHEM-ZINC06049748