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APOLLO-ZINC01673523

 MMsINC code: MMs00049725
Type: Neutral
Formula: C8H7ClO2
SMILES:   ClCC(=O)c1ccc(O)cc1
InChI:   InChI=1/C8H7ClO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,10H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.595 g/mol  logS: -2.09312  SlogP: 1.8137  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0213903  Sterimol/B1: 2.3012  Sterimol/B2: 2.44752  Sterimol/B3: 2.51198
  Sterimol/B4: 5.15616  Sterimol/L: 11.9632 
 
 Surface and Volume Properties
  Accessible surface: 340.913  Positive charged surface: 161  Negative charged surface: 179.913  Volume: 149.25
  Hydrophobic surface: 186.045  Hydrophilic surface: 154.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.