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ALFAAESAR-ZINC02580779

 MMsINC code: MMs00024114
Type: Neutral
Formula: C6H6ClNO
SMILES:   Clc1ncccc1OC
InChI:   InChI=1/C6H6ClNO/c1-9-5-3-2-4-8-6(5)7/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.573 g/mol  logS: -1.22267  SlogP: 1.7436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260864  Sterimol/B1: 2.37382  Sterimol/B2: 2.37627  Sterimol/B3: 3.48894
  Sterimol/B4: 5.38342  Sterimol/L: 9.94488 
 
 Surface and Volume Properties
  Accessible surface: 306.615  Positive charged surface: 182.026  Negative charged surface: 124.589  Volume: 129
  Hydrophobic surface: 278.393  Hydrophilic surface: 28.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.