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ALFAAESAR-ZINC01586425

 MMsINC code: MMs00021393
Type: Neutral
Formula: C8H9ClO2
SMILES:   Clc1ccc(OCCO)cc1
InChI:   InChI=1/C8H9ClO2/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4,10H,5-6H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.611 g/mol  logS: -1.96701  SlogP: 1.7111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336022  Sterimol/B1: 2.49695  Sterimol/B2: 2.50219  Sterimol/B3: 2.81625
  Sterimol/B4: 5.11124  Sterimol/L: 12.663 
 
 Surface and Volume Properties
  Accessible surface: 365.45  Positive charged surface: 206.529  Negative charged surface: 158.921  Volume: 158
  Hydrophobic surface: 307.774  Hydrophilic surface: 57.676
 
 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.