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ACROSORGANICS-ZINC00164556

 MMsINC code: MMs00006196
Type: Neutral
Formula: C7H5ClO
SMILES:   Clc1cc(ccc1)C=O
InChI:   InChI=1/C7H5ClO/c8-7-3-1-2-6(4-7)5-9/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.3725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.569 g/mol  logS: -2.12528  SlogP: 2.1525  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.83378e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09895  Sterimol/B3: 2.45785
  Sterimol/B4: 5.86416  Sterimol/L: 9.05858 
 
 Surface and Volume Properties
  Accessible surface: 298.77  Positive charged surface: 128.937  Negative charged surface: 169.832  Volume: 127.375
  Hydrophobic surface: 237.983  Hydrophilic surface: 60.787
 
 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.