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ACROSORGANICS-ZINC02044185

 MMsINC code: MMs00012798
Type: Neutral
Formula: C9H9ClO2
SMILES:   Clc1ccc(OCC2OC2)cc1
InChI:   InChI=1/C9H9ClO2/c10-7-1-3-8(4-2-7)11-5-9-6-12-9/h1-4,9H,5-6H2/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.622 g/mol  logS: -2.46103  SlogP: 2.1176  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0195408  Sterimol/B1: 2.36697  Sterimol/B2: 2.54392  Sterimol/B3: 2.93211
  Sterimol/B4: 5.25883  Sterimol/L: 13.5862 
 
 Surface and Volume Properties
  Accessible surface: 381.665  Positive charged surface: 176.422  Negative charged surface: 205.243  Volume: 169
  Hydrophobic surface: 346.823  Hydrophilic surface: 34.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.