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APOLLO-ZINC01561236

 MMsINC code: MMs00049473
Type: Neutral
Formula: C6H4Cl3NO
SMILES:   ClC(Cl)(Cl)C(=O)c1[nH]ccc1
InChI:   InChI=1/C6H4Cl3NO/c7-6(8,9)5(11)4-2-1-3-10-4/h1-3,10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.463 g/mol  logS: -2.69369  SlogP: 2.9875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667415  Sterimol/B1: 3.40787  Sterimol/B2: 3.51488  Sterimol/B3: 3.51729
  Sterimol/B4: 3.64698  Sterimol/L: 10.8461 
 
 Surface and Volume Properties
  Accessible surface: 345.28  Positive charged surface: 78.7241  Negative charged surface: 266.556  Volume: 157.875
  Hydrophobic surface: 108.077  Hydrophilic surface: 237.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.