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PUBCHEM-ZINC04723210

 MMsINC code: MMs03163127
Type: Neutral
Formula: C21H14Cl2N2O2
SMILES:   Clc1cc(ccc1Cl)-c1oc(cc1)\C=C(/C(=O)NCc1ccccc1)\C#N
InChI:   InChI=1/C21H14Cl2N2O2/c22-18-8-6-15(11-19(18)23)20-9-7-17(27-20)10-16(12-24)21(26)25-13-14-4-2-1-3-5-14/h1-11H,13H2,(H,25,26)/b16-10+

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Potential Energy
Epot(MMFF94)=55.2583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.261 g/mol  logS: -7.80702  SlogP: 5.74318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269398  Sterimol/B1: 3.61742  Sterimol/B2: 3.61751  Sterimol/B3: 3.91069
  Sterimol/B4: 7.62793  Sterimol/L: 19.3666 
 
 Surface and Volume Properties
  Accessible surface: 658.973  Positive charged surface: 283.527  Negative charged surface: 375.446  Volume: 359
  Hydrophobic surface: 562.322  Hydrophilic surface: 96.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.