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CHEMBRIDGE-ZINC02846711

 MMsINC code: MMs00726202
Type: Neutral
Formula: C19H15Cl2NO4
SMILES:   Clc1cc(cc(OCC)c1OCC(O)=O)\C=C(\C#N)/c1ccc(Cl)cc1
InChI:   InChI=1/C19H15Cl2NO4/c1-2-25-17-9-12(8-16(21)19(17)26-11-18(23)24)7-14(10-22)13-3-5-15(20)6-4-13/h3-9H,2,11H2,1H3,(H,23,24)/b14-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.238 g/mol  logS: -5.91151  SlogP: 4.91968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125163  Sterimol/B1: 2.5693  Sterimol/B2: 3.64842  Sterimol/B3: 4.67074
  Sterimol/B4: 8.25779  Sterimol/L: 14.0898 
 
 Surface and Volume Properties
  Accessible surface: 626.779  Positive charged surface: 317.286  Negative charged surface: 309.493  Volume: 342.75
  Hydrophobic surface: 419.208  Hydrophilic surface: 207.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00726203
CHEMBRIDGE-ZINC02846711