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NCID-ZINC05889971

 MMsINC code: MMs02510497
Type: Neutral
Formula: C16H9Cl2NO2
SMILES:   Clc1ccc(Cl)cc1\C=C/1\N=C(OC\1=O)c1ccccc1
InChI:   InChI=1/C16H9Cl2NO2/c17-12-6-7-13(18)11(8-12)9-14-16(20)21-15(19-14)10-4-2-1-3-5-10/h1-9H/b14-9-

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Potential Energy
Epot(MMFF94)=81.1685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.159 g/mol  logS: -6.52559  SlogP: 4.3379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00374021  Sterimol/B1: 2.33542  Sterimol/B2: 2.56017  Sterimol/B3: 4.14884
  Sterimol/B4: 7.21945  Sterimol/L: 14.7818 
 
 Surface and Volume Properties
  Accessible surface: 509.064  Positive charged surface: 194.614  Negative charged surface: 314.45  Volume: 271.5
  Hydrophobic surface: 429.269  Hydrophilic surface: 79.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.