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APOLLO-ZINC01494995

 MMsINC code: MMs00049319
Type: Neutral
Formula: C6H5Cl2NO
SMILES:   Clc1nc(Cl)cc(c1)CO
InChI:   InChI=1/C6H5Cl2NO/c7-5-1-4(3-10)2-6(8)9-5/h1-2,10H,3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.6066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.018 g/mol  logS: -1.98886  SlogP: 2.1471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637725  Sterimol/B1: 2.26502  Sterimol/B2: 2.83859  Sterimol/B3: 3.49045
  Sterimol/B4: 5.8725  Sterimol/L: 9.40781 
 
 Surface and Volume Properties
  Accessible surface: 335.834  Positive charged surface: 125.725  Negative charged surface: 210.108  Volume: 142
  Hydrophobic surface: 242.855  Hydrophilic surface: 92.979
 
 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.