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ACROSORGANICS-ZINC01680031

 MMsINC code: MMs00010705
Type: Neutral
Formula: C9H7ClO
SMILES:   ClC(=O)\C=C\c1ccccc1
InChI:   InChI=1/C9H7ClO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H/b7-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.607 g/mol  logS: -3.01685  SlogP: 2.7307  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.35857e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09867  Sterimol/B3: 3.51472
  Sterimol/B4: 4.21732  Sterimol/L: 12.2132 
 
 Surface and Volume Properties
  Accessible surface: 356.943  Positive charged surface: 130.931  Negative charged surface: 226.012  Volume: 154.75
  Hydrophobic surface: 239.785  Hydrophilic surface: 117.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.