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PUBCHEM-ZINC00495904

MMsINC code: MMs02693032

Type: Neutral
Formula: C16H11Cl2NO2
SMILES:   Clc1cc(cc(OC)c1O)\C=C(\C#N)/c1ccc(Cl)cc1
InChI:   InChI=1/C16H11Cl2NO2/c1-21-15-8-10(7-14(18)16(15)20)6-12(9-19)11-2-4-13(17)5-3-11/h2-8,20H,1H3/b12-6-

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Potential Energy
Epot(MMFF94)=94.4245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.175 g/mol  logS: -5.17613  SlogP: 4.77178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159465  Sterimol/B1: 3.4789  Sterimol/B2: 4.48434  Sterimol/B3: 5.65079
  Sterimol/B4: 5.66605  Sterimol/L: 13.2836 
 
 Surface and Volume Properties
  Accessible surface: 515.2  Positive charged surface: 255.794  Negative charged surface: 259.406  Volume: 280.75
  Hydrophobic surface: 387.659  Hydrophilic surface: 127.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.