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ACROSORGANICS-ZINC00152307

 MMsINC code: MMs00004588
Type: Neutral
Formula: C8H6ClNO
SMILES:   ClCc1ccc(N=C=O)cc1
InChI:   InChI=1/C8H6ClNO/c9-5-7-1-3-8(4-2-7)10-6-11/h1-4H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.595 g/mol  logS: -2.05403  SlogP: 2.6591  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0370473  Sterimol/B1: 2.13072  Sterimol/B2: 2.81834  Sterimol/B3: 3.64453
  Sterimol/B4: 4.86967  Sterimol/L: 11.5459 
 
 Surface and Volume Properties
  Accessible surface: 339.902  Positive charged surface: 160.07  Negative charged surface: 179.832  Volume: 150.875
  Hydrophobic surface: 170.619  Hydrophilic surface: 169.283
 
 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.